@article{https://authors.library.caltech.edu/records/v3rk5-dtr67, title = "Manipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries", journal = "Nature Communications", url = "https://authors.library.caltech.edu/records/v3rk5-dtr67", id = "record", issn = "2041-1723", doi = "10.1038/s41467-024-47521-z", volume = "15", pmcid = "PMC11006908" } @article{https://authors.library.caltech.edu/records/9rx7f-pce36, title = "Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials", journal = "Journal of Chemical Theory and Computation", url = "https://authors.library.caltech.edu/records/9rx7f-pce36", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.3c01385", volume = "20" } @article{https://authors.library.caltech.edu/records/k5j84-3w534, title = "Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations", journal = "Langmuir", url = "https://authors.library.caltech.edu/records/k5j84-3w534", id = "record", issn = "0743-7463", doi = "10.1021/acs.langmuir.3c04011" } @article{https://authors.library.caltech.edu/records/2qymp-9dj15, title = "Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations", journal = "JACS Au", url = "https://authors.library.caltech.edu/records/2qymp-9dj15", id = "record", issn = "2691-3704", doi = "10.1021/jacsau.4c00069" } @article{https://authors.library.caltech.edu/records/jakhb-vws48, title = "Interception of Transient Allyl Radicals with Low-Valent Allylpalladium Chemistry: Tandem Pd(0/II/I)–Pd(0/II/I/II) Cycles in Photoredox/Pd Dual-Catalytic Enantioselective C(sp³)–C(sp³) Homocoupling", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/jakhb-vws48", id = "record", issn = "0002-7863", doi = "10.1021/jacs.4c00676", volume = "146" } @article{https://authors.library.caltech.edu/records/9kg9t-xmw37, title = "A nanotwin-based physical model for designing robust layered bismuth telluride thermoelectric semiconductor", journal = "Cell Reports Physical Science", url = "https://authors.library.caltech.edu/records/9kg9t-xmw37", id = "record", issn = "2666-3864", doi = "10.1016/j.xcrp.2024.101841" } @article{https://authors.library.caltech.edu/records/qxcsn-sds62, title = "Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides", journal = "Journal of Physical Chemistry Letters", url = "https://authors.library.caltech.edu/records/qxcsn-sds62", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.4c00054", volume = "15" } @article{https://authors.library.caltech.edu/records/eevfc-0m704, title = "Dual role of hBN as an artificial solid–electrolyte interface layer for safe zinc metal anodes", journal = "Journal of Materials Chemistry A", url = "https://authors.library.caltech.edu/records/eevfc-0m704", id = "record", issn = "2050-7488", doi = "10.1039/d3ta06947h", volume = "12" } @article{https://authors.library.caltech.edu/records/9ewc1-94t05, title = "High-Energy-Density Material with Magnetically Modulated Ignition", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/9ewc1-94t05", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c10621", volume = "146" } @article{https://authors.library.caltech.edu/records/c4r6a-mwp15, title = "Methotrexate Inhibits the Binding of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Receptor Binding Domain to the Host-Cell Angiotensin-Converting Enzyme-2 (ACE-2) Receptor", journal = "ACS Pharmacology \& Translational Science", url = "https://authors.library.caltech.edu/records/c4r6a-mwp15", id = "record", issn = "2575-9108", doi = "10.1021/acsptsci.3c00197" } @article{https://authors.library.caltech.edu/records/2fkp9-g6z84, title = "Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels", journal = "Nanoscale", url = "https://authors.library.caltech.edu/records/2fkp9-g6z84", id = "record", issn = "2040-3364", doi = "10.1039/d3nr04067d", volume = "15" } @article{https://authors.library.caltech.edu/records/egwd9-f8r06, title = "Reaction mechanism and kinetics of oxygen reduction reaction on the iron–nickel dual atom catalyst", journal = "Journal of Materials Chemistry A", url = "https://authors.library.caltech.edu/records/egwd9-f8r06", id = "record", issn = "2050-7488", doi = "10.1039/d3ta05694e", volume = "11" } @article{https://authors.library.caltech.edu/records/cg015-2w030, title = "Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex", journal = "Proceedings of the National Academy of Sciences", url = "https://authors.library.caltech.edu/records/cg015-2w030", id = "record", issn = "0027-8424", doi = "10.1073/pnas.2300919120", volume = "120", pmcid = "PMC10710022" } @article{https://authors.library.caltech.edu/records/fnz6c-rnj72, title = "Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease", journal = "Biomedicine \& Pharmacotherapy", url = "https://authors.library.caltech.edu/records/fnz6c-rnj72", id = "record", issn = "0753-3322", doi = "10.1016/j.biopha.2023.115770", volume = "168" } @article{https://authors.library.caltech.edu/records/pnxfa-69j15, title = "Understanding Ionic Diffusion Mechanisms in Li₂S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations", journal = "Journal of Physical Chemistry C", url = "https://authors.library.caltech.edu/records/pnxfa-69j15", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.3c04991", volume = "127", pmcid = "PMC10694816" } @article{https://authors.library.caltech.edu/records/w4sp9-ryv31, title = "Discovery of 3-Phenyl Indazole-Based Novel Chemokine-like Receptor 1 Antagonists for the Treatment of Psoriasis", journal = "Journal of Medicinal Chemistry", url = "https://authors.library.caltech.edu/records/w4sp9-ryv31", id = "record", issn = "0022-2623", doi = "10.1021/acs.jmedchem.3c01011" } @article{https://authors.library.caltech.edu/records/eebq5-36z75, title = "Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns", journal = "Journal of Chemical Physics", url = "https://authors.library.caltech.edu/records/eebq5-36z75", id = "record", issn = "0021-9606", doi = "10.1063/5.0174188", volume = "159" } @article{https://authors.library.caltech.edu/records/vktme-cnm05, title = "Heck Migratory Insertion Catalyzed by a Single Pt Atom Site", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/vktme-cnm05", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c07851" } @article{https://authors.library.caltech.edu/records/nc2e0-rrv74, title = "Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study", journal = "Journal of Physical Chemistry B", url = "https://authors.library.caltech.edu/records/nc2e0-rrv74", id = "record", issn = "1520-6106", doi = "10.1021/acs.jpcb.3c05690", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-310733000.2, title = "Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe", journal = "Journal of Alloys and Compounds", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-310733000.2", id = "record", issn = "0925-8388", doi = "10.1016/j.jallcom.2023.170429", volume = "959" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-309304000.1, title = "Ru-loaded pyrrolic-N-doped extensively graphitized porous carbon for high performance electrochemical hydrogen evolution", journal = "Applied Catalysis B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-309304000.1", id = "record", issn = "0926-3373", doi = "10.1016/j.apcatb.2023.122829", volume = "334" } @article{https://authors.library.caltech.edu/records/am566-qz916, title = "CO₂ Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/am566-qz916", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c05650", volume = "145", pmcid = "PMC10557142" } @article{https://authors.library.caltech.edu/records/s0zet-jvy58, title = "Structure and Molecular Mechanism of Signaling for the Glucagon-like Peptide-1 Receptor Bound to Gs Protein and Exendin-P5 Biased Agonist", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/s0zet-jvy58", id = "record", issn = "0002-7863", volume = "145", pmcid = "PMC10777869" } @article{https://authors.library.caltech.edu/records/bfdta-dgv59, title = "Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field", journal = "Journal of the American Chemical Society", url = "https://authors.library.caltech.edu/records/bfdta-dgv59", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c06540", volume = "145" } @article{https://authors.library.caltech.edu/records/xqcpz-vnh89, title = "Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports", journal = "Nature Catalysis", url = "https://authors.library.caltech.edu/records/xqcpz-vnh89", id = "record", issn = "2520-1158", doi = "10.1038/s41929-023-01005-3", volume = "6" } @article{https://authors.library.caltech.edu/records/nj0zp-kv080, title = "Origins of Enhanced Enantioselectivity in the Pd-Catalyzed Decarboxylative Allylic Alkylation of N-Benzoyl Lactams", journal = "Catalysts", url = "https://authors.library.caltech.edu/records/nj0zp-kv080", id = "record", issn = "2073-4344", doi = "10.3390/catal13091258", volume = "13", pmcid = "PMC10662798" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230725-856998000.32, title = "Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface", journal = "Nature Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-856998000.32", id = "record", issn = "2058-7546", doi = "10.1038/s41560-023-01302-y" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230725-48998000.5, title = "Activation of light alkanes at room temperature and ambient pressure", journal = "Nature Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-48998000.5", id = "record", issn = "2520-1158", doi = "10.1038/s41929-023-00990-9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230725-47637000.1, title = "Assessing the Kinetics of Quinone–CO₂ Adduct Formation for Electrochemically Mediated Carbon Capture", journal = "ACS Sustainable Chemistry \& Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-47637000.1", id = "record", issn = "2168-0485", doi = "10.1021/acssuschemeng.3c03321", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230717-55915200.28, title = "Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230717-55915200.28", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c04295", volume = "145" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230725-49048000.9, title = "Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-49048000.9", id = "record", issn = "2041-1723", doi = "10.1038/s41467-023-40011-8", volume = "14", pmcid = "PMC10349880" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230712-111705500.13, title = "Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230712-111705500.13", id = "record", issn = "1944-8244", doi = "10.1021/acsami.3c03314", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230630-524959000.9, title = "The dynamics of agonist-β₂-adrenergic receptor activation induced by binding of GDP-bound Gs protein", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230630-524959000.9", id = "record", issn = "1755-4330", doi = "10.1038/s41557-023-01238-6" } @article{https://authors.library.caltech.edu/records/wg70b-0kg45, title = "Dendritic propagation on circular electrodes: The impact of curvature on the packing density", journal = "Physical Review E", url = "https://authors.library.caltech.edu/records/wg70b-0kg45", id = "record", issn = "2470-0045", doi = "10.1103/physreve.108.014801", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-310754000.7, title = "A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-310754000.7", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.3c00765", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230524-373894000.3, title = "Nanocluster superstructures assembled via surface ligand switching at high temperature", journal = "Nature Synthesis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230524-373894000.3", id = "record", issn = "2731-0582", doi = "10.1038/s44160-023-00304-8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-310739000.3, title = "Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-310739000.3", id = "record", issn = "1944-8244", doi = "10.1021/acsami.3c02354", volume = "15", pmcid = "PMC10214373" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-310749000.5, title = "Divergent Catalysis: Catalytic Asymmetric [4+2] Cycloaddition of Palladium Enolates", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-310749000.5", id = "record", issn = "0002-7863", doi = "10.1021/jacs.3c02104", volume = "145", pmcid = "PMC10388310" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230524-374130000.17, title = "Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230524-374130000.17", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.3c00073", volume = "42" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230530-441187700.12, title = "Stereochemical engineering yields a multifunctional peptide macrocycle inhibitor of Akt2 by fine-tuning macrocycle-cell membrane interactions", journal = "Communications Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230530-441187700.12", id = "record", issn = "2399-3669", doi = "10.1038/s42004-023-00890-w", volume = "6", pmcid = "PMC10195864" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230502-856709200.5, title = "Hydrodynamics Change Tafel Slopes in Electrochemical CO₂ Reduction on Copper", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230502-856709200.5", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.3c00442", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230524-374119000.15, title = "Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230524-374119000.15", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.3c00750", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-708572000.62, title = "Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230328-708572000.62", id = "record", issn = "1022-5528", doi = "10.1007/s11244-023-01794-8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230502-761654700.4, title = "Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230502-761654700.4", id = "record", issn = "1530-6984", doi = "10.1021/acs.nanolett.3c00567", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230519-1707000.18, title = "Predicted structure and cell signaling of TAS2R14 reveal receptor hyper-flexibility for detecting diverse bitter tastes", journal = "iScience", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230519-1707000.18", id = "record", issn = "2589-0042", doi = "10.1016/j.isci.2023.106422", volume = "26", pmcid = "PMC10121769" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230425-441449400.4, title = "Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230425-441449400.4", id = "record", issn = "1463-9076", doi = "10.1039/D2CP04645H", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-709086800.69, title = "Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230328-709086800.69", id = "record", issn = "2050-7488", doi = "10.1039/D2TA08240C", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230420-612616000.1, title = "Discovery and Binding Mechanism of Pyrazoloisoquinoline-Based Novel β-Arrestin Inverse Agonists of the Kappa-Opioid Receptor", journal = "Journal of Medicinal Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230420-612616000.1", id = "record", issn = "0022-2623", doi = "10.1021/acs.jmedchem.3c00064", volume = "66" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-202651553, title = "Predicted Three-Dimensional Structure of the GCR1 Putative GPCR in Arabidopsis thaliana and Its Binding to Abscisic Acid and Gibberellin A1", journal = "Journal of Agricultural and Food Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-202651553", id = "record", issn = "1520-5118", doi = "10.1021/acs.jafc.2c06846", volume = "71" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-550372000.4, title = "Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support", journal = "Applied Catalysis B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-550372000.4", id = "record", issn = "0926-3373", doi = "10.1016/j.apcatb.2022.122179", volume = "323" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230502-330322900.3, title = "Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction", journal = "Nano Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230502-330322900.3", id = "record", issn = "2211-2855", doi = "10.1016/j.nanoen.2023.108218", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230420-698969800.6, title = "Correction: Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230420-698969800.6", id = "record", issn = "2050-7488", doi = "10.1039/d3ta90058d", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230420-698969800.2, title = "Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230420-698969800.2", id = "record", issn = "1944-8244", doi = "10.1021/acsami.2c19719", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230420-574389200.7, title = "Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li₃PS₄ cathodes", journal = "Cell Reports Physical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230420-574389200.7", id = "record", issn = "2666-3864", doi = "10.1016/j.xcrp.2023.101326", volume = "4", pmcid = "PMC3980143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-171926973, title = "Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-171926973", id = "record", issn = "2041-1723", doi = "10.1038/s41467-023-36971-6", volume = "14", pmcid = "PMC10006191" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230315-645491100.11, title = "Correction to: Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling", journal = "Cellular and Molecular Life Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230315-645491100.11", id = "record", issn = "1420-682X", doi = "10.1007/s00018-023-04711-0", volume = "80", pmcid = "PMC9941249" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230314-845495900.31, title = "In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230314-845495900.31", id = "record", issn = "0021-9606", doi = "10.1063/5.0129724", volume = "158" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230201-520563200.1, title = "Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures", journal = "Journal of Geophysical Research. Solid Earth", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230201-520563200.1", id = "record", issn = "2169-9313", doi = "10.1029/2022jb024980", volume = "128" } @article{https://authors.library.caltech.edu/records/qp56h-g4b02, title = "Atomistic mechanisms for catalytic transformations of NO to NH₃, N₂O, and N₂ by Pd", journal = "Chinese Journal of Chemical Physics", url = "https://authors.library.caltech.edu/records/qp56h-g4b02", id = "record", issn = "1674-0068", doi = "10.1063/1674-0068/cjcp2109153", volume = "36" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221222-210402258, title = "Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene", journal = "Nature Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221222-210402258", id = "record", issn = "1748-3395", doi = "10.1038/s41565-022-01277-z", volume = "18" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230301-701033500.9, title = "The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe₂", journal = "Chem Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230301-701033500.9", id = "record", issn = "2667-1093", doi = "10.1016/j.checat.2022.100489", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230526-565129000.1, title = "An electric molecular motor", journal = "Nature", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230526-565129000.1", id = "record", issn = "0028-0836", doi = "10.1038/s41586-022-05421-6", volume = "613", pmcid = "PMC9834048" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-550383000.6, title = "Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-550383000.6", id = "record", issn = "1463-9076", doi = "10.1039/d2cp03545f", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221222-204948277, title = "Nanoparticle size and surface chemistry effects on mechanical and physical properties of nano-reinforced polymers: The case of PVDF-Fe₃O₄ nano-composites", journal = "Polymer Testing", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221222-204948277", id = "record", issn = "0142-9418", doi = "10.1016/j.polymertesting.2022.107851", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-550437000.7, title = "Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface", journal = "Advanced Energy Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-550437000.7", id = "record", issn = "1614-6832", doi = "10.1002/aenm.202202949", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221110-430801400.17, title = "Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe₂ for Dendrite-Free Zn Metal Anodes", journal = "Advanced Energy Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221110-430801400.17", id = "record", issn = "1614-6832", doi = "10.1002/aenm.202202983", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-550380000.5, title = "Phosphine Modulation for Enhanced CO₂ Capture: Quantum Mechanics Predictions of New Materials", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-550380000.5", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.2c03145", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221011-984640000.3, title = "High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia", journal = "Nano Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221011-984640000.3", id = "record", issn = "2211-2855", doi = "10.1016/j.nanoen.2022.107866", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230221-18908700.35, title = "High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia", journal = "Nano Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230221-18908700.35", id = "record", issn = "2211-2855", doi = "10.1016/j.nanoen.2022.107866", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-235800638, title = "An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries", journal = "Journal of Mechanical Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-235800638", id = "record", issn = "1976-3824", doi = "10.1007/s12206-022-1131-5", volume = "36" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220922-931611600.5, title = "Capping Arene Ligated Rhodium-Catalyzed Olefin Hydrogenation: A Model Study of the Ligand Influence on a Catalytic Process That Incorporates Oxidative Addition and Reductive Elimination", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220922-931611600.5", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.2c00317", volume = "41" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221103-652750400.32, title = "Reaction mechanism and kinetics for N₂ reduction to ammonia on the Fe-Ru based dual-atom catalyst", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221103-652750400.32", id = "record", issn = "2050-7488", doi = "10.1039/d2ta06826e", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221216-550232000.1, title = "Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (−)-Scabrolide A from Quantum Mechanics Calculations", journal = "Journal of Organic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221216-550232000.1", id = "record", issn = "0022-3263", doi = "10.1021/acs.joc.2c01693", volume = "87" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221011-972181000.1, title = "Machine Learning-Aided Design of Gold Core–Shell Nanocatalysts toward Enhanced and Selective Photooxygenation", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221011-972181000.1", id = "record", issn = "1944-8244", doi = "10.1021/acsami.2c11101", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230125-514560000.14, title = "Molecular understanding of interphase formation via operando polymerization on lithium metal anode", journal = "Cell Reports Physical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230125-514560000.14", id = "record", issn = "2666-3864", doi = "10.1016/j.xcrp.2022.101057", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221117-155838300.10, title = "The ÓMICAS alliance, an international research program on multi-omics for crop breeding optimization", journal = "Frontiers in Plant Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221117-155838300.10", id = "record", issn = "1664-462X", doi = "10.3389/fpls.2022.992663", volume = "13", pmcid = "PMC9614048" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221011-984569000.2, title = "Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221011-984569000.2", id = "record", issn = "0027-8424", doi = "10.1073/pnas.2208187119", volume = "119", pmcid = "PMC9522355" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220720-918435000, title = "Antioxidant technology for durability enhancement in polymer electrolyte membranes for fuel cell applications", journal = "Materials Today", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220720-918435000", id = "record", issn = "1369-7021", doi = "10.1016/j.mattod.2022.06.021", volume = "58" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221012-041032603, title = "Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221012-041032603", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.2c02222", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220908-192745392, title = "Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220908-192745392", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.2c01679", volume = "13", pmcid = "PMC9442793" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220811-457444000, title = "Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)₂", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220811-457444000", id = "record", issn = "0002-7863", doi = "10.1021/jacs.2c05403", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220720-918335000, title = "Enhanced oxygen evolution catalyzed by in situ formed Fe-doped Ni oxyhydroxides in carbon nanotubes", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220720-918335000", id = "record", issn = "2050-7488", doi = "10.1039/d2ta04042e", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220808-223815000, title = "G protein coupling and activation of the metabotropic GABA₈ heterodimer", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220808-223815000", id = "record", issn = "2041-1723", doi = "10.1038/s41467-022-32213-3", volume = "13", pmcid = "PMC9360005" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220720-918301000, title = "Reaction Mechanism Underlying Pd(II)-Catalyzed Oxidative Coupling of Ethylene and Benzene to Form Styrene: Identification of a Cyclic Mono-Pdᴵᴵ Bis-Cuᴵᴵ Complex as the Active Catalyst", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220720-918301000", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.2c00183", volume = "41" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220722-769329000, title = "Machine learning for design principles for single atom catalysts towards electrochemical reactions", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220722-769329000", id = "record", issn = "2050-7488", doi = "10.1039/d2ta02039d", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220722-768252000, title = "Structural, dynamic, and diffusion properties of a Li₆(PS₄)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220722-768252000", id = "record", issn = "2050-7488", doi = "10.1039/d2ta02715a", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220412-226237000, title = "Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation", journal = "Biosensors and Bioelectronics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220412-226237000", id = "record", issn = "0956-5663", doi = "10.1016/j.bios.2022.114222", volume = "209", pmcid = "PMC8989705" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220711-653040000, title = "Unraveling the capacitive effect in the vacancy-heterostructure WTe₂/MoTe₂ for hydrogen evolution reaction by the grand canonical potential kinetics", journal = "International Journal of Hydrogen Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220711-653040000", id = "record", issn = "0360-3199", doi = "10.1016/j.ijhydene.2022.06.150", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220729-894405000, title = "Optimization of charge curve for the extreme inhibition of growing microstructures during electrodeposition", journal = "MRS Bulletin", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220729-894405000", id = "record", issn = "0883-7694", doi = "10.1557/s43577-022-00307-4", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220523-164626000, title = "Selective Signal Capture from Multidimensional GPCR Outputs with Biased Agonists: Progress Towards Novel Drug Development", journal = "Molecular Diagnosis \& Therapy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220523-164626000", id = "record", issn = "1177-1062", doi = "10.1007/s40291-022-00592-4", volume = "26", pmcid = "PMC9276727" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220406-931504218, title = "Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe", journal = "Matter", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220406-931504218", id = "record", issn = "2590-2385", doi = "10.1016/j.matt.2022.03.010", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220615-944206900, title = "Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts", journal = "Nature Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220615-944206900", id = "record", issn = "2520-1158", doi = "10.1038/s41929-022-00797-0", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220412-15514000, title = "Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons", journal = "Icarus", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220412-15514000", id = "record", issn = "0019-1035", doi = "10.1016/j.icarus.2022.114967", volume = "379" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220520-388227000, title = "Selective Enhancement of Methane Formation in Electrochemical CO₂ Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220520-388227000", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.2c00087", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220430-000256257, title = "Manganese Catalyzed Partial Oxidation of Light Alkanes", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220430-000256257", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.2c00982", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210722-172628794, title = "Strengthening boron carbide by doping Si into grain boundaries", journal = "Journal of the American Ceramic Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210722-172628794", id = "record", issn = "0002-7820", doi = "10.1111/jace.18028", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211221-377878900, title = "Addressing amorphization and transgranular fracture of B₄C through Si doping and TiB₂ microparticle reinforcing", journal = "Journal of the American Ceramic Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211221-377878900", id = "record", issn = "0002-7820", doi = "10.1111/jace.18223", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210929-223937030, title = "Models for the behavior of boron carbide in extreme dynamic environments", journal = "Journal of the American Ceramic Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210929-223937030", id = "record", issn = "0002-7820", doi = "10.1111/jace.18071", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220414-26525000, title = "Compression Induced Deformation Twinning Evolution in Liquid-Like Cu₂Se", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220414-26525000", id = "record", issn = "1944-8244", doi = "10.1021/acsami.2c00437", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220425-841878300, title = "The mechanism for ligand activation of the GPCR–G protein complex", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220425-841878300", id = "record", issn = "0027-8424", doi = "10.1073/pnas.2110085119", volume = "119", pmcid = "PMC9170043" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220430-004730011, title = "Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase", journal = "Frontiers in Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220430-004730011", id = "record", issn = "2296-8016", doi = "10.3389/fmats.2022.886788", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220407-359886241, title = "Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design", journal = "Accounts of Chemical Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220407-359886241", id = "record", issn = "0001-4842", doi = "10.1021/acs.accounts.1c00789", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210513-095246853, title = "Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations", journal = "Electrochemical Science Advances", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210513-095246853", id = "record", issn = "2698-5977", doi = "10.1002/elsa.202100007", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220309-982127000, title = "Electron-catalysed molecular recognition", journal = "Nature", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220309-982127000", id = "record", issn = "0028-0836", doi = "10.1038/s41586-021-04377-3", volume = "603" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220104-157901000, title = "Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers", journal = "Molecular Therapy - Nucleic Acids", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220104-157901000", id = "record", issn = "2162-2531", doi = "10.1016/j.omtn.2021.12.039", volume = "27", pmcid = "PMC8789579" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220121-968278000, title = "Real-time interface-tracking framework for the evolution of the phases during the quenching of the steel balls", journal = "Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220121-968278000", id = "record", issn = "2589-1529", doi = "10.1016/j.mtla.2022.101327", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220216-289231016, title = "Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS₂ and MoS₂", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220216-289231016", id = "record", issn = "1944-8244", doi = "10.1021/acsami.1c20949", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220223-919593000, title = "Biased β-Agonists Favoring Gs over β-Arrestin for Individualized Treatment of Obstructive Lung Disease", journal = "Journal of Personalized Medicine", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220223-919593000", id = "record", issn = "2075-4426", doi = "10.3390/jpm12030331", volume = "12", pmcid = "PMC8955194" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220112-355642683, title = "Complete inhibition of a polyol nucleation by a micromolar biopolymer additive", journal = "Cell Reports Physical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220112-355642683", id = "record", issn = "2666-3864", doi = "10.1016/j.xcrp.2021.100723", volume = "3", pmcid = "PMC8903182" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220119-817310000, title = "Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220119-817310000", id = "record", issn = "1944-8244", doi = "10.1021/acsami.1c20600", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220118-011418400, title = "In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS₂", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220118-011418400", id = "record", issn = "1572-9028", doi = "10.1007/s11244-021-01546-6", volume = "65" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220113-233466947, title = "Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220113-233466947", id = "record", issn = "1944-8244", doi = "10.1021/acsami.1c22730", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220117-233617954, title = "Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220117-233617954", id = "record", issn = "2041-1723", doi = "10.1038/s41467-021-27768-6", volume = "13", pmcid = "PMC8763919" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220110-436157800, title = "The L–G phase transition in binary Cu–Zr metallic liquids", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220110-436157800", id = "record", issn = "1463-9076", doi = "10.1039/d1cp04157f", volume = "24" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211202-191331622, title = "An internal energy-dependent model for the Grüneisen parameter of silicate liquids", journal = "Geochimica et Cosmochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211202-191331622", id = "record", issn = "0016-7037", doi = "10.1016/j.gca.2021.10.005", volume = "316" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220117-235720695, title = "Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling", journal = "Cellular and Molecular Life Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220117-235720695", id = "record", issn = "1420-9071", doi = "10.1007/s00018-021-04021-3", volume = "79", pmcid = "PMC8732845" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211220-495793000, title = "Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211220-495793000", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.1c08829", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211209-813225000, title = {Immobilization of "Capping Arene" Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation}, journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211209-813225000", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c04617", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211208-560288000, title = "First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211208-560288000", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.1c03428", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211201-231209851, title = "Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211201-231209851", id = "record", issn = "1944-8244", doi = "10.1021/acsami.1c18583", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211203-183323705, title = "Identification and characterization of an atypical Gαs-biased β₂AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211203-183323705", id = "record", issn = "0027-8424", doi = "10.1073/pnas.2026668118", volume = "118", pmcid = "PMC8670521" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211115-181201722, title = "Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe₂ and WTe₂ Based on Grand Canonical Potential Kinetics", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211115-181201722", id = "record", issn = "1944-8252", doi = "10.1021/acsami.1c14234", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-151714645, title = "Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets", journal = "Environmental Science \& Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210709-151714645", id = "record", issn = "1520-5851", doi = "10.1021/acs.est.1c01962", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-210007797, title = "Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation", journal = "Small Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210831-210007797", id = "record", issn = "2688-4046", doi = "10.1002/smsc.202100037", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211015-191354505, title = "Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–Hₒ–Ti Bond", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211015-191354505", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.1c02850", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211012-211827323, title = "Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211012-211827323", id = "record", issn = "0002-7863", doi = "10.1021/jacs.1c04847", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624888, title = "Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations", journal = "Journal of Agricultural and Food Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624888", id = "record", issn = "0021-8561", doi = "10.1021/acs.jafc.1c03779", volume = "69" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210823-204347903, title = "Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics", journal = "Carbon", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210823-204347903", id = "record", issn = "0008-6223", doi = "10.1016/j.carbon.2021.07.080", volume = "183" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211013-173908475, title = "Predicted Structure of Fully Activated Tas1R3/1R3′ Homodimer Bound to G Protein and Natural Sugars: Structural Insights into G Protein Activation by a Class C Sweet Taste Homodimer with Natural Sugars", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211013-173908475", id = "record", issn = "0002-7863", doi = "10.1021/jacs.1c08839", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211019-195000216, title = "Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211019-195000216", id = "record", issn = "1932-7455", doi = "10.1021/acs.jpcc.1c05894", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210917-215618128, title = "Dramatic Change in the Step Edges of the Cu(100) Electrocatalyst upon Exposure to CO: Operando Observations by Electrochemical STM and Explanation Using Quantum Mechanical Calculations", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210917-215618128", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c02844", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210608-130600287, title = "Sulfur-doped graphene anchoring of ultrafine Au₂₅ nanoclusters for electrocatalysis", journal = "Nano Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210608-130600287", id = "record", issn = "1998-0124", doi = "10.1007/s12274-021-3561-2", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211008-224623544, title = "Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211008-224623544", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.1c02162", volume = "12", pmcid = "PMC8650975" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210917-215613543, title = "Entropic Stabilization of Water at Graphitic Interfaces", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210917-215613543", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.1c02609", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-184319829, title = "Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210831-184319829", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.1c04178", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210423-164850772, title = "Pathway of in situ polymerization of 1,3-dioxolane in LiP₆ electrolyte on Li metal anode", journal = "Materials Today Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210423-164850772", id = "record", issn = "2468-6069", doi = "10.1016/j.mtener.2021.100730", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210604-111533877, title = "Temperature-dependent anharmonic effects on shear deformability of Bi₂Te₃ semiconductor", journal = "Scripta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210604-111533877", id = "record", issn = "1359-6462", doi = "10.1016/j.scriptamat.2021.114016", volume = "202" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210628-191053775, title = "3D percolation modeling for predicting the thermal conductivity of graphene-polymer composites", journal = "Computational Materials Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210628-191053775", id = "record", issn = "0927-0256", doi = "10.1016/j.commatsci.2021.110650", volume = "197" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099, title = "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099", id = "record", issn = "0021-9606", doi = "10.1063/5.0055522", volume = "155", pmcid = "PMC9984241" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210823-222134173, title = {Rhodium and Iridium Complexes Bearing "Capping Arene" Ligands: Synthesis and Characterization}, journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210823-222134173", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.1c00250", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210821-142512577, title = "Identifying the Imperative Role of Metal–Olefin Interactions in Catalytic C–O Reductive Elimination from Nickel(II)", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210821-142512577", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c02790", volume = "11", pmcid = "PMC8849544" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210716-164306725, title = "Approaching 100\% Selectivity at Low Potential on Ag for Electrochemical CO₂ Reduction to CO Using a Surface Additive", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210716-164306725", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c00830", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20211019-181528901, title = "The G protein-first activation mechanism of opioid receptors by Gi protein and agonists", journal = "QRB Discovery", url = "https://resolver.caltech.edu/CaltechAUTHORS:20211019-181528901", id = "record", issn = "2633-2892", doi = "10.1017/qrd.2021.7", volume = "2", pmcid = "PMC10392629" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210513-075458655, title = "On interplay of surface tension and inertial stabilization mechanisms in the stable and unstable interface dynamics with the interfacial mass flux", journal = "Physica Scripta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210513-075458655", id = "record", issn = "0031-8949", doi = "10.1088/1402-4896/abf57e", volume = "96" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210607-165859382, title = "Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite", journal = "Mechanics of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210607-165859382", id = "record", issn = "0167-6636", doi = "10.1016/j.mechmat.2021.103903", volume = "159" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210730-165147361, title = "Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210730-165147361", id = "record", issn = "1520-5126", doi = "10.1021/jacs.1c03158", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210517-091659348, title = "Double-Exchange-Induced in situ Conductivity in Nickel-Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210517-091659348", id = "record", issn = "1433-7851", doi = "10.1002/anie.202101906", volume = "60" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210716-180805681, title = "Shear induced deformation twinning evolution in thermoelectric InSb", journal = "npj Computational Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210716-180805681", id = "record", issn = "2057-3960", doi = "10.1038/s41524-021-00581-x", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-212639733, title = "Predictions of Chemical Shifts for Reactive Intermediates in CO₂ Reduction under Operando Conditions", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210709-212639733", id = "record", issn = "1944-8244", doi = "10.1021/acsami.1c02909", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210511-093624636, title = {Functionalization of Rh^(III)–Me Bonds: Use of "Capping Arene" Ligands to Facilitate Me–X Reductive Elimination}, journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210511-093624636", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.1c00223", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210607-115055397, title = "Electrocatalytic Water Oxidation by a Trinuclear Copper(II) Complex", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210607-115055397", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c01395", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210604-111532154, title = "Predicted Operando Polymerization at Lithium Anode via Boron Insertion", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210604-111532154", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.1c00907", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210606-014012159, title = "CO₂ reduction on pure Cu produces only H₂ after subsurface O is depleted: Theory and experiment", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210606-014012159", id = "record", issn = "0027-8424", doi = "10.1073/pnas.2012649118", volume = "118", pmcid = "PMC8201769" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210519-141320304, title = "Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210519-141320304", id = "record", issn = "0021-9606", doi = "10.1063/5.0042226", volume = "154" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210505-095614053, title = "Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210505-095614053", id = "record", issn = "1463-9076", doi = "10.1039/d0cp05767c", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704194, title = "Mechanistic Studies of Styrene Production from Benzene and Ethylene Using [(η²-C₂H₄)₂Rh(μ-OAc)]₂ as Catalyst Precursor: Identification of a Bis-Rh^I Mono-Cu^(II) Complex As the Catalyst", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704194", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.1c01203", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704310, title = "Stabilizing Highly Active Ru Sites by Suppressing Lattice Oxygen Participation in Acidic Water Oxidation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210503-115704310", id = "record", issn = "0002-7863", doi = "10.1021/jacs.1c00384", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210421-170248147, title = "Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210421-170248147", id = "record", issn = "1463-9076", doi = "10.1039/d1cp00545f", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210316-071031936, title = "Diverse Phases of Carbonaceous Materials from Stochastic Simulations", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210316-071031936", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.0c08029", volume = "15", pmcid = "PMC9639862" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210224-122527044, title = "Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210224-122527044", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.0c09804", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210318-120121922, title = "Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210318-120121922", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c11261", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210606-012523434, title = "Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists", journal = "QRB Discovery", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210606-012523434", id = "record", issn = "2633-2892", doi = "10.1017/qrd.2021.1", volume = "2", pmcid = "PMC10392674" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210305-075944764, title = "Self‐assembly mechanism of PEG‐b‐PCL and PEG‐b‐PBO‐b‐PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling", journal = "Journal of Polymer Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210305-075944764", id = "record", issn = "2642-4150", doi = "10.1002/pol.20200864", volume = "59" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210301-104053764, title = "Fracture toughness of thermoelectric materials", journal = "Materials Science and Engineering R: Reports", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210301-104053764", id = "record", issn = "0927-796X", doi = "10.1016/j.mser.2021.100607", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210317-093904113, title = "Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210317-093904113", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.1c00279", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210308-132156702, title = "Selective Activation of Propane Using Intermediates Generated during Water Oxidation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210308-132156702", id = "record", issn = "0002-7863", doi = "10.1021/jacs.1c00377", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210104-164231321, title = "The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain", journal = "Scripta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210104-164231321", id = "record", issn = "1359-6462", doi = "10.1016/j.scriptamat.2020.113695", volume = "194" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210225-152852499, title = "Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210225-152852499", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.0c05564", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191031-154812140, title = "Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli", journal = "Catalysis Today", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191031-154812140", id = "record", issn = "0920-5861", doi = "10.1016/j.cattod.2019.07.061", volume = "363" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210301-120802550, title = "Hedgehog proteins create a dynamic cholesterol interface", journal = "PLoS ONE", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210301-120802550", id = "record", issn = "1932-6203", doi = "10.1371/journal.pone.0246814", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210216-080252695, title = "Selective CO₂ Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210216-080252695", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c12478", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210210-082941054, title = "Reduction of N₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210210-082941054", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c03467", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210127-103705997, title = "DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210127-103705997", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c03720", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201015-152733731, title = "A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries", journal = "Computational Materials Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201015-152733731", id = "record", issn = "0927-0256", doi = "10.1016/j.commatsci.2020.110059", volume = "187" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200728-132413236, title = "Sulfated glycans engage the Ang–Tie pathway to regulate vascular development", journal = "Nature Chemical Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200728-132413236", id = "record", issn = "1552-4450", doi = "10.1038/s41589-020-00657-7", volume = "17", pmcid = "PMC8087285" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201224-085806667, title = "Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201224-085806667", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.0c09346", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201119-154322789, title = "Pulse Reverse Protocol for efficient suppression of dendritic micro-structures in rechargeable batteries", journal = "Electrochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201119-154322789", id = "record", issn = "0013-4686", doi = "10.1016/j.electacta.2020.137469", volume = "367" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201215-141038032, title = "London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201215-141038032", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c03126", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210104-164230900, title = "Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li\_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210104-164230900", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.0c10156", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201204-185233484, title = "Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts", journal = "Matter", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201204-185233484", id = "record", issn = "2590-2385", doi = "10.1016/j.matt.2020.11.010", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200930-101723673, title = "Morphometry of Dendritic Materials in Rechargeable Batteries", journal = "Journal of Power Sources", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200930-101723673", id = "record", issn = "0378-7753", doi = "10.1016/j.jpowsour.2020.228914", volume = "481" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201030-111414561, title = "Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO₂ nanorod surface", journal = "Nature Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201030-111414561", id = "record", issn = "2520-1158", doi = "10.1038/s41929-020-00550-5", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201103-135137512, title = "Compressed Intermetallic PdCu for Enhanced Electrocatalysis", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201103-135137512", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.0c01959", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201117-111718419, title = "Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201117-111718419", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.0c02701", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697, title = "Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697", id = "record", issn = "1022-5528", doi = "10.1007/s11244-020-01327-7", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201123-105228397, title = {Preface to "Advances in Heterogeneous Catalysis and Electrocatalysis Including New Insights from Surface Science and Quantum Mechanics, Published in Honor of Professor Robert K. Grasselli, Irsee VIII Symposium Kloster Irsee, Germany 23-26 May 2019 (Irsee VIII)"}, journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201123-105228397", id = "record", issn = "1022-5528", doi = "10.1007/s11244-020-01399-5", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200929-101500549, title = "New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200929-101500549", id = "record", issn = "1022-5528", doi = "10.1007/s11244-020-01369-x", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201028-103039420, title = "Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward–Hoffmann Rules, Aromaticity, and Electron Flow", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201028-103039420", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c09575", volume = "142", pmcid = "PMC8549492" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201021-120510767, title = "A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201021-120510767", id = "record", issn = "1463-9076", doi = "10.1039/d0cp04364h", volume = "22" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201023-083340236, title = "Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells", journal = "Matter", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201023-083340236", id = "record", issn = "2590-2385", doi = "10.1016/j.matt.2020.09.025", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200723-121126169, title = "Highly active and stable stepped Cu surface for enhanced electrochemical CO₂ reduction to C₂H₄", journal = "Nature Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200723-121126169", id = "record", issn = "2520-1158", doi = "10.1038/s41929-020-00504-x", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200723-122438908, title = "Highly Selective Electrocatalytic Reduction of CO₂ into Methane on Cu–Bi Nanoalloys", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200723-122438908", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c01261", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200518-090000262, title = "Photochemically deposited Ir-doped NiCo oxyhydroxide nanosheets provide highly efficient stable electrocatalysts for the oxygen evolution reaction", journal = "Nano Energy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200518-090000262", id = "record", issn = "2211-2855", doi = "10.1016/j.nanoen.2020.104885", volume = "75" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200601-110249430, title = "Formation of Two Glass Phases in Binary Cu-Ag Liquid", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200601-110249430", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2020.05.060", volume = "195" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200710-102850852, title = "Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp³)–C(sp³) Cross-Coupling", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200710-102850852", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c06243", volume = "142", pmcid = "PMC7802888" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200803-085255665, title = "Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields' structure, inertial stabilization mechanism, degeneracy of Landau's solution, effect of energy fluctuations, and chemistry-induced instabilities", journal = "Physics of Fluids", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200803-085255665", id = "record", issn = "1070-6631", doi = "10.1063/5.0013165", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200803-093757604, title = "Oxygen induced promotion of electrochemical reduction of CO₂ via co-electrolysis", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200803-093757604", id = "record", issn = "2041-1723", doi = "10.1038/s41467-020-17690-8", volume = "11", pmcid = "PMC7395777" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200630-070330108, title = "Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200630-070330108", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1918264117", volume = "117", pmcid = "PMC7368253" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200601-140456146, title = "Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200601-140456146", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c03701", volume = "142", pmcid = "PMC8007092" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200511-094745730, title = "Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200511-094745730", id = "record", issn = "1944-8244", doi = "10.1021/acsami.0c02057", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200504-141304060, title = "Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200504-141304060", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.0c00122", volume = "39" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200422-125311157, title = "Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200422-125311157", id = "record", issn = "0002-7863", doi = "10.1021/jacs.9b13218", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200511-085432577, title = "Reaction mechanism and kinetics for CO₂ reduction on nickel single atom catalysts from quantum mechanics", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200511-085432577", id = "record", issn = "2041-1723", doi = "10.1038/s41467-020-16119-6", volume = "11", pmcid = "PMC7205999" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719, title = "Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.0c02010", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200409-141253506, title = "Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200409-141253506", id = "record", issn = "0002-7863", doi = "10.1021/jacs.9b13996", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200319-081700332, title = "Permeation of CO₂ and N₂ through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions", journal = "Journal of Polymer Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200319-081700332", id = "record", issn = "2642-4150", doi = "10.1002/pol.20200053", volume = "58" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200604-141204861, title = "Development and Optimization of Logic Gated Small Interfering RNAs for Operation Inside Mammalian Cells", journal = "Molecular Therapy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200604-141204861", id = "record", issn = "1525-0016", doi = "10.1016/j.ymthe.2020.04.019", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200330-102355321, title = "Highly Stable Organic Bisradicals Protected by Mechanical Bonds", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200330-102355321", id = "record", issn = "0002-7863", doi = "10.1021/jacs.0c01989", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200319-124814828, title = "Effects of Surface Roughness on the Electrochemical Reduction of CO₂ over Cu", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200319-124814828", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.0c00482", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200313-142322647, title = "Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating 1 to 3 Metals, with Application to CO₂ Reduction Electrocatalysis for the 2 Metal Case", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200313-142322647", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c00642", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200128-125810051, title = "Structural failure of layered thermoelectric In₄Se\_(3-δ) semiconductors is dominated by shear slippage", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200128-125810051", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2020.01.045", volume = "187" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201009-133620451, title = "Extracellular interaction between Neurotrophic factor-α1 and HTR1E serotonin receptor promotes cell survival", journal = "FASEB Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201009-133620451", id = "record", issn = "0892-6638", doi = "10.1096/fasebj.2020.34.s1.01952", volume = "34" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200226-132559162, title = "Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of Bi₂Te₃ Semiconductor", journal = "ACS Applied Energy Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200226-132559162", id = "record", issn = "2574-0962", doi = "10.1021/acsaem.0c00149", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200304-085059535, title = "The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200304-085059535", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1910006117", volume = "117", pmcid = "PMC7084096" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200214-150525814, title = "Group Vibrational Mode Assignments as a Broadly Applicable Tool for Characterizing Ionomer Membrane Structure as a Function of Degree of Hydration", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200214-150525814", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.9b04037", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191107-074422961, title = "Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study", journal = "Journal of Materiomics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191107-074422961", id = "record", issn = "2352-8478", doi = "10.1016/j.jmat.2019.11.002", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200106-083617159, title = "First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200106-083617159", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b03699", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200113-103102011, title = "Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200113-103102011", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b03875", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191204-130715962, title = "Mechanism of Deformation and Failure of In₄Se₃ based Thermoelectric Materials", journal = "ACS Applied Energy Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191204-130715962", id = "record", issn = "2574-0962", doi = "10.1021/acsaem.9b02103", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200116-095846081, title = "Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200116-095846081", id = "record", issn = "0021-9606", doi = "10.1063/1.5132566", volume = "152" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191127-113547020, title = "Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics", journal = "Journal of Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191127-113547020", id = "record", issn = "0021-9517", doi = "10.1016/j.jcat.2019.10.022", volume = "381" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191202-145152082, title = "Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191202-145152082", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.9b08729", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191114-145010320, title = "Catalytic Non-redox Carbon Dioxide Fixation in Cyclic Carbonates", journal = "Chem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191114-145010320", id = "record", issn = "2451-9294", doi = "10.1016/j.chempr.2019.10.009", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191003-113813931, title = "Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191003-113813931", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b02219", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382, title = "Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382", id = "record", issn = "0021-9606", doi = "10.1063/1.5113811", volume = "151" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190930-083231107, title = "Anomalies in Supercooled Water at \textasciitilde 230 K Arise from a 1D Polymer to 2D Network Topological Transformation", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190930-083231107", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b02443", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190731-131005491, title = "Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment", journal = "ChemMedChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190731-131005491", id = "record", issn = "1860-7179", doi = "10.1002/cmdc.201900418", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190910-124152105, title = "Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190910-124152105", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1913076116", volume = "116", pmcid = "PMC6789962" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190904-110429088, title = "CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190904-110429088", id = "record", issn = "0002-7863", doi = "10.1021/jacs.9b07743", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191009-105620094, title = "Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries", journal = "Physical Review E", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191009-105620094", id = "record", issn = "2470-0045", doi = "10.1103/physreve.100.042801", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180925-083300654, title = "First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180925-083300654", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1701383115", volume = "116", pmcid = "PMC6744889" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344, title = "First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1800035115", volume = "116", pmcid = "PMC6744898" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180806-153152337, title = "Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180806-153152337", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1714500115", volume = "116", pmcid = "PMC6744915" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190910-105511383, title = "Interfaces and mixing: Nonequilibrium transport across the scales", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190910-105511383", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1818855116", volume = "116", pmcid = "PMC6744842" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190909-093503802, title = "Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization", journal = "Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190909-093503802", id = "record", issn = "1996-1944", doi = "10.3390/ma12182910", volume = "12", pmcid = "PMC6766244" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180406-113403066, title = "Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis", journal = "Computing in Science \& Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180406-113403066", id = "record", issn = "1521-9615", doi = "10.1109/MCSE.2018.110150043", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190520-092157682, title = "Constriction Percolation Model for Coupled Diffusion-Reaction Corrosion of Zirconium in PWR", journal = "Corrosion Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190520-092157682", id = "record", issn = "0010-938X", doi = "10.1016/j.corsci.2019.06.013", volume = "158" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-174229554, title = "First principles predicting enhanced ductility of boride carbide through magnesium microalloying", journal = "Journal of the American Ceramic Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-174229554", id = "record", issn = "0002-7820", doi = "10.1111/jace.16383", volume = "102" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190620-142925725, title = "Formation of carbon–nitrogen bonds in carbon monoxide electrolysis", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190620-142925725", id = "record", issn = "1755-4330", doi = "10.1038/s41557-019-0312-z", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190806-124541228, title = "Mechanism and kinetics for both thermal and electrochemical reduction of N\_2 catalysed by Ru(0001) based on quantum mechanics", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190806-124541228", id = "record", issn = "1463-9076", doi = "10.1039/c9cp03187a", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190729-154303026, title = "Interface Structure in Li-Metal/[Pyr\_(14)][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190729-154303026", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b01515", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190730-090851748, title = "Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190730-090851748", id = "record", issn = "2041-1723", doi = "10.1038/s41467-019-11292-9", volume = "10", pmcid = "PMC6659690" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190730-090029535, title = "Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190730-090029535", id = "record", issn = "2041-1723", doi = "10.1038/s41467-019-11317-3", volume = "10", pmcid = "PMC6659707" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190618-103437881, title = "Identifying Active Sites for CO₂ Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190618-103437881", id = "record", issn = "0002-7863", doi = "10.1021/jacs.9b04956", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190620-151929496, title = "Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190620-151929496", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.9b04386", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190627-130903657, title = "Transport of hot carriers in plasmonic nanostructures", journal = "Physical Review Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190627-130903657", id = "record", issn = "2475-9953", doi = "10.1103/PhysRevMaterials.3.075201", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190528-110238542, title = "DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190528-110238542", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.9b04239", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190521-110908971, title = "Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190521-110908971", id = "record", issn = "1463-9076", doi = "10.1039/c9cp01611b", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190418-104651423, title = "Effectively increased efficiency for electroreduction of carbon monoxide using supported polycrystalline copper powder electrocatalysts", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190418-104651423", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.9b00099", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190327-094804466, title = "Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis", journal = "Nature Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190327-094804466", id = "record", issn = "2520-1158", doi = "10.1038/s41929-019-0279-6", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190506-093522029, title = "Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO₂ Reduction at Modified Cu Surfaces", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190506-093522029", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b13655", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190404-092810356, title = "Initial steps in forming the electrode electrolyte interface: H\_2O adsorption and complex formation on the Ag(111) surface from combining Quantum Mechanics calculations and X-ray Photoelectron Spectroscopy", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190404-092810356", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b13672", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-101134456, title = "Dramatically reduced lattice thermal conductivity of Mg\_2Si thermoelectric material from nanotwinning", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-101134456", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2019.02.041", volume = "169" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190206-104941419, title = "Shear driven formation of nano-diamonds at sub-gigapascals and 300 K", journal = "Carbon", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190206-104941419", id = "record", issn = "0008-6223", doi = "10.1016/j.carbon.2019.02.012", volume = "146" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190423-101937653, title = "Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190423-101937653", id = "record", issn = "2041-1723", doi = "10.1038/s41467-019-09846-y", volume = "10", pmcid = "PMC6478877" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190313-133027865, title = "Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190313-133027865", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1821709116", volume = "116", pmcid = "PMC6475413" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190412-085819116, title = "Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190412-085819116", id = "record", issn = "2469-9950", doi = "10.1103/physrevb.99.161202", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190326-085324536, title = "Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β- to δ-HMX", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190326-085324536", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.9b01169", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190104-155625897, title = "The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface", journal = "Chemical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190104-155625897", id = "record", issn = "2041-6520", doi = "10.1039/c8sc05538f", volume = "10", pmcid = "PMC6422012" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190125-155529881, title = "Csp^3-Csp^3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190125-155529881", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b12632", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190207-142044105, title = "Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn₃MO₄ Cubane and Fe₃MO(OH) and Mn₃MO(OH) Clusters", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190207-142044105", id = "record", issn = "0020-1669", doi = "10.1021/acs.inorgchem.8b02701", volume = "58", pmcid = "PMC6574207" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190219-082108610, title = "PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190219-082108610", id = "record", issn = "0006-2960", doi = "10.1021/acs.biochem.8b01148", volume = "58" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181221-105357220, title = "A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials", journal = "Advanced Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181221-105357220", id = "record", issn = "0935-9648", doi = "10.1002/adma.201805405", volume = "31" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190125-105921884, title = "Liquid water is a dynamic polydisperse branched polymer", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190125-105921884", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1817383116", volume = "116", pmcid = "PMC6369747" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190221-074413398, title = "Density functional theory based neural network force fields from energy decompositions", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190221-074413398", id = "record", issn = "2469-9950", doi = "10.1103/physrevb.99.064103", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190123-073842312, title = "Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface", journal = "Journal of Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190123-073842312", id = "record", issn = "0021-9517", doi = "10.1016/j.jcat.2019.01.001", volume = "370" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181212-100140314, title = "Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181212-100140314", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b11201", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190313-160738787, title = "Growth and Isolation of Large Area Boron-Doped Nanocrystalline Diamond Sheets: A Route toward Diamond-on-Graphene Heterojunction", journal = "Advanced Functional Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190313-160738787", id = "record", issn = "1616-301X", doi = "10.1002/adfm.201805242", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181002-074736314, title = "Spatially selective reversible charge carrier density tuning in WS\_2 monolayers via photochlorination", journal = "2D Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181002-074736314", id = "record", issn = "2053-1583", doi = "10.1088/2053-1583/aae45c", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190125-113146718, title = "Stability of an accelerated hydrodynamic discontinuity", journal = "EPL (Europhysics Letters)", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190125-113146718", id = "record", issn = "1286-4854", doi = "10.1209/0295-5075/125/14002", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181127-103059641, title = "QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181127-103059641", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b10499", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181113-112609899, title = "Identification of the Selective Sites for Electrochemical Reduction of CO to C\_(2+) Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181113-112609899", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.8b01933", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181129-110052381, title = {Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis}, journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181129-110052381", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b07728", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181213-075259162, title = "Molecular Russian dolls", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181213-075259162", id = "record", issn = "2041-1723", doi = "10.1038/s41467-018-07673-1", volume = "9", pmcid = "PMC6288134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181112-081038938, title = "The Polarizable Charge Equilibration Model for Transition-Metal Elements", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181112-081038938", id = "record", issn = "1089-5639", doi = "10.1021/acs.jpca.8b07290", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181108-141108999, title = "The Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS\_2 Using Grand Canonical Potential Kinetics", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181108-141108999", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b10016", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180809-080526657, title = "Mechanical softening of thermoelectric semiconductor Mg\_2Si from nanotwinning", journal = "Scripta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180809-080526657", id = "record", issn = "1359-6462", doi = "10.1016/j.scriptamat.2018.08.002", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181031-124456759, title = "Atomistic Description of Ionic Diffusion in PEO-LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181031-124456759", id = "record", issn = "0024-9297", doi = "10.1021/acs.macromol.8b01753", volume = "51" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181108-135714511, title = "Analysis of dynamics, stability, and flow fields' structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method", journal = "Physics of Plasmas", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181108-135714511", id = "record", issn = "1070-664X", doi = "10.1063/1.5008648", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181107-142156245, title = "The quantum mechanics-based polarizable force field for water simulations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181107-142156245", id = "record", issn = "0021-9606", doi = "10.1063/1.5042658", volume = "149" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181003-130917687, title = "Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181003-130917687", id = "record", issn = "1463-9076", doi = "10.1039/C8CP05440A", volume = "20" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181001-131357964, title = "Selective Extraction of C\_(70) by a Tetragonal Prismatic Porphyrin Cage", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181001-131357964", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b08555", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180926-083241549, title = "The Neighboring Component Effect in a Tristable [2]Rotaxane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180926-083241549", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b08519", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181008-100844030, title = "Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181008-100844030", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.121.145504", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-164757330, title = "Locating Si atoms in Si-Doped Boron Carbide: a Route to Understand Amorphization Mitigation Mechanism", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180711-164757330", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2018.07.021", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180806-125347513, title = "In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180806-125347513", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.8b07380", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180724-154352673, title = "Free Energy Landscape of Sodium Solvation into Graphite", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180724-154352673", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.8b04782", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180816-101726858, title = "Ductile deformation mechanism in semiconductor α-Ag\_(2)S", journal = "npj Computational Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180816-101726858", id = "record", issn = "2057-3960", doi = "10.1038/s41524-018-0100-0", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180627-154043155, title = "A Mixed-Valence Superstructure Assembled from A Mixed-Valence Host-Guest Complex", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180627-154043155", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b05322", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180716-093223969, title = "Electrochemical CO reduction builds solvent water into oxygenate products", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180716-093223969", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b03986", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180726-081557948, title = "Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding", journal = "Cell", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180726-081557948", id = "record", issn = "0092-8674", doi = "10.1016/j.cell.2018.06.017", volume = "174", pmcid = "PMC6140336" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180608-100717105, title = "Determining ideal strength and failure mechanism of thermoelectric CuInTe\_2 through quantum mechanics", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180608-100717105", id = "record", issn = "2050-7488", doi = "10.1039/C8TA03837F", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180705-074225050, title = "High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180705-074225050", id = "record", issn = "2041-1723", doi = "10.1038/s41467-018-04746-z", volume = "9", pmcid = "PMC6026163" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180524-100856381, title = "Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180524-100856381", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b04006", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180522-100408414, title = "Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180522-100408414", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.8b00959", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180511-100334050, title = "In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni\_(1-x)Fe\_xOOH) catalysts for oxygen evolution reaction", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180511-100334050", id = "record", issn = "0002-7863", doi = "10.1021/jacs.8b02225", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180521-155521778, title = "Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180521-155521778", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1722034115", volume = "115", pmcid = "PMC6003342" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274, title = "Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b13409", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180502-085707003, title = "Asymmetric twins in boron rich boron carbide", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180502-085707003", id = "record", issn = "1463-9076", doi = "10.1039/c8cp01429a", volume = "20" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180410-132941529, title = "Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells", journal = "European Journal of Medicinal Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180410-132941529", id = "record", issn = "0223-5234", doi = "10.1016/j.ejmech.2018.03.023", volume = "151" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180514-091423884, title = "Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180514-091423884", id = "record", issn = "2041-1723", doi = "10.1038/s41467-018-04248-y", volume = "9", pmcid = "PMC5935708" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180706-155708788, title = "Redox Sensitive Metastable DNA Junctions for Multivalent Delivery of Therapeutics", journal = "Molecular Therapy", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180706-155708788", id = "record", issn = "1525-0016", doi = "10.1016/j.ymthe.2018.05.001", volume = "26" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180403-102512754, title = "Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy", journal = "Journal of Materials Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180403-102512754", id = "record", issn = "2050-7526", doi = "10.1039/c8tc00178b", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180314-075021354, title = "Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180314-075021354", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.7b04397", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180117-132455866, title = "Oxygen-Vacancy Abundant Ultrafine Co₃O₄/Graphene Composites for High-Rate Supercapacitor Electrodes", journal = "Advanced Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180117-132455866", id = "record", issn = "2198-3844", doi = "10.1002/advs.201700659", volume = "5", pmcid = "PMC5908357" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180315-092800939, title = "Field-effect transistors made from solution-grown two-dimensional tellurene", journal = "Nature Electronics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180315-092800939", id = "record", issn = "2520-1131", doi = "10.1038/s41928-018-0058-4", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180216-102947605, title = "Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180216-102947605", id = "record", issn = "2050-7488", doi = "10.1039/C7TA10998A", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180418-103623373, title = "pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180418-103623373", id = "record", issn = "0024-9297", doi = "10.1021/acs.macromol.7b02573", volume = "51" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171222-091716111, title = "The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171222-091716111", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.7b00842", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180111-131636552, title = "Monolayer atomic crystal molecular superlattices", journal = "Nature", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180111-131636552", id = "record", issn = "0028-0836", doi = "10.1038/nature25774", volume = "555" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180308-073744068, title = "Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180308-073744068", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2018.02.063", volume = "149" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180207-071355111, title = "Grain Boundaries Softening Thermoelectric Oxide BiCuSeO", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180207-071355111", id = "record", issn = "1944-8244", doi = "10.1021/acsami.7b19501", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180103-092521110, title = "Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180103-092521110", id = "record", issn = "1463-9076", doi = "10.1039/C7CP07321F", volume = "20" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180119-111711514, title = "Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180119-111711514", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b12028", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180119-111301991, title = "Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180119-111301991", id = "record", issn = "1944-8244", doi = "10.1021/acsami.7b16782", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180104-140230554, title = "The Structure and Properties of Boron-Very-Rich Boron Carbides: B\_(12) Icosahedra Linked through Bent CBB Chains", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180104-140230554", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b11767", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180110-102226313, title = "The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO\_2 reduction and hydrogen evolution", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180110-102226313", id = "record", issn = "1463-9076", doi = "10.1039/c7cp08153g", volume = "20" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181002-081501788, title = "Theoretical pulse charge for the optimal inhibition of growing dendrites", journal = "MRS Advances", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181002-081501788", id = "record", issn = "2059-8521", doi = "10.1557/adv.2018.97", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516, title = "Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516", id = "record", issn = "1089-5639", doi = "10.1021/acs.jpca.7b06612", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171222-090148707, title = "Tellurium: Fast Electrical and Atomic Transport along Weak Interaction Direction", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171222-090148707", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b09964", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171127-141541426, title = "Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes", journal = "Polymer", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171127-141541426", id = "record", issn = "0032-3861", doi = "10.1016/j.polymer.2017.11.055", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171211-144538096, title = "Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171211-144538096", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1715093115", volume = "114", pmcid = "PMC5748211" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180914-100811556, title = "Bulk Properties of Amorphous Lithium Dendrites", journal = "ECS Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180914-100811556", id = "record", issn = "1938-6737", doi = "10.1149/08010.0365ecst", volume = "80" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171103-100430602, title = "Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171103-100430602", id = "record", issn = "1944-8244", doi = "10.1021/acsami.7b15651", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171117-081409225, title = "A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond", journal = "Scientific Reports", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171117-081409225", id = "record", issn = "2045-2322", doi = "10.1038/s41598-017-15806-7", volume = "7", pmcid = "PMC5691202" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170921-103249191, title = "Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates", journal = "Joule", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170921-103249191", id = "record", issn = "2542-4351", doi = "10.1016/j.joule.2017.08.005", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171011-090908855, title = "The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171011-090908855", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b07405", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171009-111707593, title = "Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell Nanoparticles", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171009-111707593", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b09251", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170919-081753764, title = "The Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170919-081753764", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b07881", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170913-095452729, title = "The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory", journal = "Dalton Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170913-095452729", id = "record", issn = "1477-9226", doi = "10.1039/c7dt02300f", volume = "46" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170905-141449913, title = "Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170905-141449913", id = "record", issn = "0020-1669", doi = "10.1021/acs.inorgchem.7b01698", volume = "56" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170816-085219014, title = "Mechanical Bond-Protected Air-Stable Radicals", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170816-085219014", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b06857", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170816-091808789, title = "Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170816-091808789", id = "record", issn = "0002-7863", doi = "10.1021/jacs.7b03300", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170828-105018692, title = "Superstrengthening Bi\_2Te\_3 through Nanotwinning", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170828-105018692", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.119.085501", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170511-143027738, title = "Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study", journal = "Colloids and Surfaces A: Physicochemical and Engineering Aspects", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170511-143027738", id = "record", issn = "0927-7757", doi = "10.1016/j.colsurfa.2017.05.019", volume = "527" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170818-081948581, title = "Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications", journal = "Semiconductor Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170818-081948581", id = "record", issn = "0268-1242", doi = "10.1088/1361-6641/aa7c58", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170712-073553748, title = "Ductility in Crystalline Boron Subphosphide (B\_(12)P\_2) for Large Strain Indentation", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170712-073553748", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b05429", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170706-103012655, title = "Multilayer Two-Dimensional Water Structure Confined in MoS\_2", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170706-103012655", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b05153", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170706-080647539, title = "Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170706-080647539", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.7b01335", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170619-101554499, title = "Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics", journal = "Journal of Physics D: Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170619-101554499", id = "record", issn = "0022-3727", doi = "10.1088/1361-6463/aa7625", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170613-075002945, title = "Subsurface oxide plays a critical role in CO₂ activation by Cu(111) surfaces to form chemisorbed CO₂, the first step in reduction of CO₂", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170613-075002945", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1701405114", volume = "114", pmcid = "PMC5495248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170613-083147382, title = "Cu metal embedded in oxidized matrix catalyst to promote CO₂ activation and CO dimerization for electrochemical reduction of CO₂", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170613-083147382", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1702405114", volume = "114", pmcid = "PMC5495255" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170412-093637154, title = {Regulating Top-Surface Multilayer/Single-Crystal Graphene Growth by "Gettering" Carbon Diffusion at Backside of the Copper Foil}, journal = "Advanced Functional Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170412-093637154", id = "record", issn = "1616-301X", doi = "10.1002/adfm.201700121", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-100605335, title = "Improved Ductility of B\_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-100605335", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.7b01761", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170526-101433912, title = "Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts", journal = "Energy and Environmental Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170526-101433912", id = "record", issn = "1754-5692", doi = "10.1039/c7ee00802c", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170515-132737377, title = "Probing the C-O bond-formation step in metalloporphyrin catalyzed C-H oxygenation reactions", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170515-132737377", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.7b00655", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170526-072036187, title = "Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li\_6PS\_5Cl-Electrolyte Interface", journal = "ACS Energy Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170526-072036187", id = "record", issn = "2380-8195", doi = "10.1021/acsenergylett.7b00319", volume = "2017" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170426-085318914, title = "Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170426-085318914", id = "record", issn = "2050-7488", doi = "10.1039/c7ta02080e" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170418-115115037, title = "Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb\_3", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170418-115115037", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.7b00559", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170525-074754954, title = "Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts", journal = "Molecular Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170525-074754954", id = "record", issn = "2468-8231", doi = "10.1016/j.mcat.2016.12.018", volume = "433" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170410-141114724, title = "Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170410-141114724", id = "record", issn = "0021-9606", doi = "10.1063/1.4978891", volume = "146" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170224-102713340, title = "Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170224-102713340", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b13223", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170211-114652730, title = "Size-Matched Radical Multivalency", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170211-114652730", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b09892", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170316-155448902, title = "Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170316-155448902", id = "record", issn = "0021-9606", doi = "10.1063/1.4978411", volume = "146" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170223-161134978, title = "Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170223-161134978", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.7b00279", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170222-090600137, title = "Non-conventional fluorescent biogenic and synthetic polymers without aromatic rings", journal = "Polymer Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170222-090600137", id = "record", issn = "1759-9954", doi = "10.1039/c7py00154a", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170317-153505554, title = "Nanotwins soften boron-rich boron carbide (B\_(13)C\_2)", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170317-153505554", id = "record", issn = "0003-6951", doi = "10.1063/1.4978644", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170223-110325516, title = "Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170223-110325516", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1700001114", volume = "114", pmcid = "PMC5347580" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170320-141637487, title = "An et al. Reply", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170320-141637487", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.118.089602", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170221-134853641, title = "Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170221-134853641", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.118.087401", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170207-102433252, title = "Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170207-102433252", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1612106114", volume = "114", pmcid = "PMC5338443" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170109-143914060, title = "Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170109-143914060", id = "record", issn = "1463-9076", doi = "10.1039/c6cp08055c", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161219-100643546, title = "Atomic H-Induced Mo\_2C Hybrid as an Active and Stable Bifunctional Electrocatalyst", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161219-100643546", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.6b06089", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161213-102614547, title = "The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO\_2 (110) Surface", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161213-102614547", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b07557", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161209-133639283, title = "Atomistic Mechanisms Underlying Selectivities in C\_1 and C\_2 Products from Electrochemical Reduction of CO on Cu(111)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161209-133639283", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b06846", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161130-142018779, title = "Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161130-142018779", id = "record", issn = "2050-7488", doi = "10.1039/C6TA09275F", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161129-090636992, title = "Computational design of a pincer phosphinito vanadium ((OPO)V) propane monoxygenation homogeneous catalyst based on the reduction-coupled oxo activation (ROA) mechanism", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161129-090636992", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.6b02781", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170104-164339438, title = "Ordering and dimensional crossovers in metallic glasses and liquids", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170104-164339438", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.95.024103", volume = "95" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160803-142334974, title = "Electrophilic Rh^I catalysts for arene H/D exchange in acidic media: evidence for an electrophilic aromatic substitution mechanism", journal = "Journal of Molecular Catalysis A: Chemical", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160803-142334974", id = "record", issn = "1381-1169", doi = "10.1016/j.molcata.2016.07.045", volume = "426" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161121-104400912, title = "Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161121-104400912", id = "record", issn = "0036-8075", doi = "10.1126/science.aaf9050", volume = "354" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161123-091514649, title = "Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161123-091514649", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b10834", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161109-103212104, title = "Superstrength through Nanotwinning", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161109-103212104", id = "record", issn = "1530-6984", doi = "10.1021/acs.nanolett.6b03414", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161215-105655858, title = "Nucleation of Graphene Layers On Magnetic Oxides: Co\_3O\_4(111) and Cr\_2O\_3(0001) from Theory and Experiment", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161215-105655858", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.6b02325", volume = "2017" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161103-141317087, title = "Structure and Failure Mechanism of the Thermoelectric CoSb\_3/TiCoSb Interface", journal = "ACS Applied Materials \& Interfaces", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161103-141317087", id = "record", issn = "1944-8244", doi = "10.1021/acsami.6b07320", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161116-104326967, title = "Room Temperature Lithium Phases from Density Functional Theory", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161116-104326967", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.6b08168", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160708-121821265, title = "Elucidating Challenges of Reactions with Correlated Reactant and Product Binding Energies on an Example of Oxygen Reduction Reaction", journal = "Journal of Molecular Catalysis A: Chemical", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160708-121821265", id = "record", issn = "1381-1169", doi = "10.1016/j.molcata.2016.07.008", volume = "423" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161021-102228722, title = "Reaction Mechanisms for the Electrochemical Reduction of CO\_2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161021-102228722", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b08534", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161007-082030218, title = "Breaking the icosahedra in boron carbide", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161007-082030218", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1607980113", volume = "113", pmcid = "PMC5087016" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160913-084356683, title = "Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160913-084356683", id = "record", issn = "2050-7488", doi = "10.1039/c6ta04123j", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160902-085020686, title = "Selectivity for HCO₂^– over H₂ in the Electrochemical Catalytic Reduction of CO₂ by (POCOP)IrH₂", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160902-085020686", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.6b01755", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160805-154511939, title = "The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo–V–Nb–Te Mixed Metal Oxides: Suggestions for Improved Catalysts", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160805-154511939", id = "record", issn = "1022-5528", doi = "10.1007/s11244-016-0669-9", volume = "59" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160718-092335284, title = "Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160718-092335284", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.6b03463", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160729-113609065, title = "Catalytic activity of Pt\_(38) in the oxygen reduction reaction from first-principles simulations", journal = "Catalysis Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160729-113609065", id = "record", issn = "2044-4753", doi = "10.1039/C6CY00750C", volume = "2016" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160824-100209702, title = "Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension", journal = "Nanoscale", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160824-100209702", id = "record", issn = "2040-3372", doi = "10.1039/C6NR03418G", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161003-151004038, title = "Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161003-151004038", id = "record", issn = "2041-1723", doi = "10.1038/ncomms12765", volume = "7", pmcid = "PMC5028416" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160725-135346889, title = "The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160725-135346889", id = "record", issn = "2050-7488", doi = "10.1039/C6TA03669D", volume = "2016" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160816-104402282, title = "New Ground-State Crystal Structure of Elemental Boron", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160816-104402282", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.117.085501", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160719-075254003, title = "Sliding-Ring Catenanes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160719-075254003", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b04982", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160613-140325024, title = "Ab initio phonon coupling and optical response of hot electrons in plasmonic metals", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160613-140325024", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.94.075120", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160609-142939044, title = "Nanotwinned Boron Suboxide (B\_6O): New Ground State of B\_6O", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160609-142939044", id = "record", issn = "1530-6984", doi = "10.1021/acs.nanolett.6b01204", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160610-073334314, title = "Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160610-073334314", id = "record", issn = "0002-7863", doi = "10.1021/jacs.6b04343", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160802-105421283, title = "Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160802-105421283", id = "record", issn = "2155-5435", doi = "10.1021/acscatal.6b00226", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160602-161244457, title = "A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells", journal = "Biochemical and Biophysical Research Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160602-161244457", id = "record", issn = "0006-291X", doi = "10.1016/j.bbrc.2016.04.149", volume = "475", pmcid = "PMC4918516" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160615-153937054, title = "How the toughness in metallic glasses depends on topological and chemical heterogeneity", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160615-153937054", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1607506113", volume = "113", pmcid = "PMC4932989" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160722-083932887, title = "Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160722-083932887", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.6b00285", volume = "35" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160622-080207374, title = "Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation", journal = "Biophysical Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160622-080207374", id = "record", issn = "0006-3495", doi = "10.1016/j.bpj.2016.04.028", volume = "110", pmcid = "PMC4919603" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958, title = "Prediction of the Crystal Packing of Di-Tetrazine-Tetroxide (DTTO) Energetic Material", journal = "Journal of Computational Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958", id = "record", issn = "0192-8651", doi = "10.1002/jcc.23893", volume = "37" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160526-095348614, title = "Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160526-095348614", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1601519113", volume = "113", pmcid = "PMC4914155" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160525-080847791, title = "Proton–hydride tautomerism in hydrogen evolution catalysis", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160525-080847791", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1606018113", volume = "113", pmcid = "PMC4988566" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160427-103659758, title = "Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160427-103659758", id = "record", issn = "1433-7851", doi = "10.1002/anie.201601788", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160428-094924238, title = "Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160428-094924238", id = "record", issn = "1530-6984", doi = "10.1021/acs.nanolett.6b00964", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160412-130650913, title = "Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors", journal = "Journal of Molecular Graphics and Modelling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160412-130650913", id = "record", issn = "1093-3263", doi = "10.1016/j.jmgm.2016.03.014", volume = "66" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472, title = "p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb\_3 Due to the Breakage of Sb\_4-Rings", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.6b00112", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160323-103905765, title = "Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160323-103905765", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1602473113", volume = "113", pmcid = "PMC4833228" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882, title = "Nucleation of amorphous shear bands at nanotwins in boron suboxide", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882", id = "record", issn = "2041-1723", doi = "10.1038/ncomms11001", volume = "7", pmcid = "PMC4804168" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309, title = "Discovery of Fe\_2 =P-Type Ti(Zr/Hf)\_2O\_6 Photocatalysts toward Water Splitting", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.5b04256", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160321-091914241, title = "Resolution of the Band Gap Prediction Problem for Materials Design", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160321-091914241", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.5b02870", volume = "2016" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160307-083156821, title = "Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160307-083156821", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.5b02798", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160125-140843363, title = "Suppression of surface recombination in CuInSe\_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160125-140843363", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2016.01.021", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160404-101449544, title = "Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications", journal = "PLOS Computational Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160404-101449544", id = "record", issn = "1553-7358", volume = "12", pmcid = "PMC4814114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160427-142555039, title = "Oligorotaxane Radicals under Orders", journal = "ACS Central Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160427-142555039", id = "record", issn = "2374-7943", doi = "10.1021/acscentsci.5b00377", volume = "2", pmcid = "PMC4827492" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160122-100323999, title = "Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene", journal = "Chemistry: a European Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160122-100323999", id = "record", issn = "0947-6539", doi = "10.1002/chem.201502157", volume = "22" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615, title = "Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615", id = "record", issn = "2050-7488", doi = "10.1039/C5TA06426K", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160111-104516976, title = "Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor", journal = "Journal of Chemical Information and Modeling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160111-104516976", id = "record", issn = "1549-9596", doi = "10.1021/acs.jcim.5b00581", volume = "56", pmcid = "PMC4863456" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896, title = "Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896", id = "record", issn = "1463-9076", doi = "10.1039/C5CP04516A", volume = "18" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659, title = "Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659", id = "record", issn = "0002-7863", doi = "10.1021/jacs.5b11390", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212, title = "Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb\_3", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2015.11.021", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160105-110644565, title = "First-Principles Modeling of Ni\_4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160105-110644565", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.5b06847", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160104-150344444, title = "Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160104-150344444", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.5b06199", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291, title = "The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces", journal = "Preprints - American Chemical Society, Division of Energy \& Fuels", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291", id = "record", volume = "61" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151202-075704916, title = "Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151202-075704916", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.5b06224", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151103-075722264, title = "Solvation effects on the band edge positions of photocatalysts from first principles", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151103-075722264", id = "record", issn = "1463-9076", doi = "10.1039/c5cp05740j", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006, title = "Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.5b02247", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151012-132204304, title = "Holey Graphene as a Weed Barrier for Molecules", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151012-132204304", id = "record", issn = "1936-0851", doi = "10.1021/acsnano.5b03936", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126, title = "Non-adiabatic dynamics modeling framework for materials in extreme conditions", journal = "Mechanics of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126", id = "record", issn = "0167-6636", doi = "10.1016/j.mechmat.2015.02.008", volume = "90" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150812-101036401, title = "Computational predictions of corroles as a class of Hsp90 inhibitors", journal = "Molecular BioSystems", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150812-101036401", id = "record", issn = "1742-206X", doi = "10.1039/c5mb00352k", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781, title = "Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.5b08086", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300, title = {Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide}, journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.115.175501", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151019-111246285, title = "In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151019-111246285", id = "record", issn = "0002-7863", doi = "10.1021/jacs.5b07073", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151012-155433250, title = "Annealing kinetics of electrodeposited lithium dendrites", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151012-155433250", id = "record", issn = "0021-9606", doi = "10.1063/1.4930014", volume = "143" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156, title = "Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb\_3", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156", id = "record", issn = "0897-4756", doi = "10.1021/acs.chemmater.5b02268", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646, title = "Fractal atomic-level percolation in metallic glasses", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646", id = "record", issn = "0036-8075", doi = "10.1126/science.aab1233", volume = "349" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487, title = "Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.115.105501", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150914-105538415, title = "Accurate Ab Initio Quantum Mechanics Simulations of Bi\_2Se\_3 and Bi\_2Te\_3 Topological Insulator Surfaces", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150914-105538415", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.5b01586", volume = "2015" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150909-100621676, title = "Redox Control of the Binding Modes of an Organic Receptor", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150909-100621676", id = "record", issn = "0002-7863", doi = "10.1021/jacs.5b05618", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150615-153012612, title = "G Protein-Coupled Odorant Receptors: from sequence to structure", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150615-153012612", id = "record", issn = "0961-8368", doi = "10.1002/pro.2717", volume = "24", pmcid = "PMC4570547" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150608-102548983, title = "Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry", journal = "Chemical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150608-102548983", id = "record", issn = "2041-6520", doi = "10.1039/C5SC01305D", volume = "6", pmcid = "PMC5666513" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150713-090615762, title = "The atomistic origin of the extraordinary oxygen reduction activity of Pt₃Ni₇ fuel cell catalysts", journal = "Chemical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150713-090615762", id = "record", issn = "2041-6520", doi = "10.1039/c5sc00840a", volume = "6", pmcid = "PMC5707479" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150615-151220941, title = "Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150615-151220941", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1503546112", volume = "112", pmcid = "PMC4491738" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479, title = "Activation and Oxidation of Mesitylene C−H Bonds by (Phebox)Iridium(III) Complexes", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479", id = "record", issn = "0276-7333", doi = "10.1021/acs.organomet.5b00200", volume = "34" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150622-083238741, title = "Ab initio study of intrinsic point defects in PbTe: an insight into phase stability", journal = "Acta Materialia", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150622-083238741", id = "record", issn = "1359-6454", doi = "10.1016/j.actamat.2015.03.034", volume = "92" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208, title = "Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208", id = "record", issn = "2050-7488", doi = "10.1039/C5TA02486B", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150514-124425839, title = "Phase stability in nanoscale material systems: extension from bulk phase diagrams", journal = "Nanoscale", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150514-124425839", id = "record", issn = "2040-3372", doi = "10.1039/c5nr01535a", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150706-121156041, title = "Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150706-121156041", id = "record", issn = "1089-5639", doi = "10.1021/acs.jpca.5b01885", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150625-130901097, title = "Electronic Structure of IrO\_2: The Role of the Metal d Orbitals", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150625-130901097", id = "record", issn = "1932-7447", doi = "10.1021/acs.jpcc.5b00861", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150518-142900035, title = "The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS\_2", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150518-142900035", id = "record", issn = "0002-7863", doi = "10.1021/jacs.5b03329", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299, title = "First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299", id = "record", issn = "0021-9606", doi = "10.1063/1.4919797", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150611-105635545, title = "Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150611-105635545", id = "record", issn = "0002-7863", doi = "10.1021/jacs.5b00798", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150420-081053650, title = "Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150420-081053650", id = "record", issn = "0897-4756", doi = "10.1021/cm5046918", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-093730177, title = "The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists", journal = "ChemMedChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-093730177", id = "record", issn = "1860-7179", doi = "10.1002/cmdc.201500023", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150910-105311032, title = "Structural basis for bitter taste receptor activation and its potential role in targeting diabetes", journal = "Functional Foods in Health and Disease", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150910-105311032", id = "record", issn = "2160-3855", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150410-125905534, title = "Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties", journal = "Nanoscale", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150410-125905534", id = "record", issn = "2040-3372", doi = "10.1039/c4nr07277d", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232, title = "The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232", id = "record", issn = "2050-7488", doi = "10.1039/c4ta06858k", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150424-110101348, title = "Predicted Structures for Kappa Opioid G‑Protein Coupled Receptor Bound to Selective Agonists", journal = "Journal of Chemical Information and Modeling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150424-110101348", id = "record", issn = "1549-9596", doi = "10.1021/ci500523z", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150414-145753489, title = "Deciphering the odorant binding protein - olfactory receptor interactions", journal = "Chemical Senses", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150414-145753489", id = "record", issn = "0379-864X", doi = "10.1093/chemse/bju073", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150422-143520996, title = "Hydrogen evolution in the context of electrochemical CO\_2 reduction", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150422-143520996", id = "record", issn = "0065-7727", volume = "249" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150414-135702641, title = "Navigating structure- activity relationships in molecular electrocatalysts for CO\_2 reduction", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150414-135702641", id = "record", issn = "0065-7727", volume = "249" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150217-103925807, title = "DFT Study of Oxygen Reduction Reaction on Os/Pt Core−Shell Catalysts Validated by Electrochemical Experiment", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150217-103925807", id = "record", issn = "2155-5435", doi = "10.1021/cs501020a", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150422-102500182, title = "Detailed reaction mechanisms for selective transformation of alkanes to oxygenates by heterogeneous transition metal oxide catalysts", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150422-102500182", id = "record", issn = "0065-7727", volume = "249" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150223-084943995, title = "Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150223-084943995", id = "record", issn = "1932-7447", doi = "10.1021/jp5116405", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150304-095911991, title = "Thermal relaxation of lithium dendrites", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150304-095911991", id = "record", issn = "1463-9076", doi = "10.1039/c4cp05786d", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-132108582, title = "A Mn Bipyrimidine Catalyst Predicted To Reduce CO\_2 at Lower Overpotential", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-132108582", id = "record", issn = "2155-5435", doi = "10.1021/cs501963v", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150402-091624373, title = "The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150402-091624373", id = "record", issn = "0021-9606", doi = "10.1063/1.4907731", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150217-082419354, title = "Ductility and work hardening in nano-sized metallic glasses", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150217-082419354", id = "record", issn = "0003-6951", doi = "10.1063/1.4907773", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141208-150241571, title = "Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material", journal = "Journal of Materials Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141208-150241571", id = "record", issn = "2050-7488", doi = "10.1039/C4TA05676K", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150313-151814795, title = "Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150313-151814795", id = "record", issn = "1932-7447", doi = "10.1021/jp511752n", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150313-144216494, title = "Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150313-144216494", id = "record", issn = "1932-7447", doi = "10.1021/jp510328d", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150313-150419261, title = "Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150313-150419261", id = "record", issn = "2155-5435", doi = "10.1021/cs501620f", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150126-100321633, title = "Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150126-100321633", id = "record", issn = "1932-7447", doi = "10.1021/jp510951s", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150310-123220861, title = "Folding of Oligoviologens Induced by Radical–Radical Interactions", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150310-123220861", id = "record", issn = "0002-7863", doi = "10.1021/ja5111305", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150120-085938139, title = "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", journal = "Molecular Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150120-085938139", id = "record", issn = "0026-8976", doi = "10.1080/00268976.2014.952696", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150116-152910657, title = "Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150116-152910657", id = "record", issn = "0002-7863", doi = "10.1021/ja0175441", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150120-114536870, title = "Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150120-114536870", id = "record", issn = "0003-6951", doi = "10.1063/1.4905593", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141201-103411271, title = "Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization", journal = "Chemistry: a European Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141201-103411271", id = "record", issn = "0947-6539", doi = "10.1002/chem.201405460", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150302-135435434, title = "First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150302-135435434", id = "record", issn = "1932-7447", doi = "10.1021/jp508096b", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150220-102307992, title = "Arene C–H activation using Rh(I) catalysts supported by bidentate nitrogen chelates", journal = "Catalysis Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150220-102307992", id = "record", issn = "2044-4753", doi = "10.1039/c4cy00972j", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852, title = "Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field", journal = "Journal of Membrane Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852", id = "record", issn = "0376-7388", doi = "10.1016/j.memsci.2014.09.014", volume = "473" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150220-114356227, title = "Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150220-114356227", id = "record", issn = "2155-5435", doi = "10.1021/cs501635v", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150311-135719501, title = "Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150311-135719501", id = "record", issn = "2041-1723", doi = "10.1038/ncomms6897", volume = "6", pmcid = "PMC4311266" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955, title = "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", journal = "Molecular Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955", id = "record", issn = "0026-8976", doi = "10.1080/00268976.2014.952696", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150324-153007699, title = "Unexpected discovery of low-cost maricite NaFePO\_4 as a high-performance electrode for Na-ion batteries", journal = "Energy and Environmental Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150324-153007699", id = "record", issn = "1754-5692", doi = "10.1039/C4EE03215B", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146, title = "Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146", id = "record", issn = "1932-7447", doi = "10.1021/jp5093527", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150129-090944999, title = "Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150129-090944999", id = "record", issn = "1948-7185", doi = "10.1021/jz502197b", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141219-150047470, title = "Theoretical predictions for hot-carrier generation from surface plasmon decay", journal = "Nature Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141219-150047470", id = "record", issn = "2041-1723", doi = "10.1038/ncomms6788", volume = "5", pmcid = "PMC4284641" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150122-111631531, title = "Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO\_2, CO, and H^+", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150122-111631531", id = "record", issn = "0020-1669", doi = "10.1021/ic5021725", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150115-091656388, title = "Nanocomposites of Tantalum-Based Pyrochlore and Indium Hydroxide Showing High and Stable Photocatalytic Activities for Overall Water Splitting and Carbon Dioxide Reduction", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150115-091656388", id = "record", issn = "1433-7851", doi = "10.1002/anie.201408868", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150105-123829766, title = "Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150105-123829766", id = "record", issn = "1948-7185", doi = "10.1021/jz5022697", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140925-084238832, title = "Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1", journal = "Journal of Computer-Aided Molecular Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140925-084238832", id = "record", issn = "0920-654X", doi = "10.1007/s10822-014-9793-4", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141007-095049250, title = "ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141007-095049250", id = "record", issn = "1463-9076", doi = "10.1039/C4CP03781B", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006, title = "Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006", id = "record", issn = "1932-7447", doi = "10.1021/jp509582x", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141110-134852748, title = "Density Functional Theory Study of Pt\_3M Alloy Surface Segregation with Adsorbed O/OH and Pt\_3Os as Catalysts for Oxygen Reduction Reaction", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141110-134852748", id = "record", issn = "1932-7447", doi = "10.1021/jp507103c", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281, title = "ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281", id = "record", issn = "1948-7185", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141117-094150749, title = "DFT Virtual Screening Identifies Rhodium–Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141117-094150749", id = "record", issn = "2155-5435", doi = "10.1021/cs5005322", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140926-091253601, title = "The Interaction of N-Glycans in Fcγ Receptor I α-Chain with Escherichia coli K1 Outer Membrane Protein A for Entry into Macrophages", journal = "Journal of Biological Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140926-091253601", id = "record", issn = "0021-9258", doi = "10.1074/jbc.M114.599407", volume = "289", pmcid = "PMC4223301" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141201-093845341, title = "Energetically Demanding transport in a Supramolecular Assembly", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141201-093845341", id = "record", issn = "0002-7863", doi = "10.1021/ja508615f", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141202-075224286, title = "Long-Range C–H Bond Activation by Rh^(III)-Carboxylates", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141202-075224286", id = "record", issn = "0002-7863", doi = "10.1021/ja508367m", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141008-093243995, title = "Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn\_3CaO\_4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141008-093243995", id = "record", issn = "0002-7863", doi = "10.1021/ja508160x", volume = "136", pmcid = "PMC4210109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140808-083238459, title = "A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M–R to vanadate oxo", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140808-083238459", id = "record", issn = "1359-7345", doi = "10.1039/c4cc03067b", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140825-223735998, title = "Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140825-223735998", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1413216111", volume = "111", pmcid = "PMC4246978" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141007-094736360, title = "The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li\_2C\_6O\_6, Using Combined Experimental and First Principle Studies", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141007-094736360", id = "record", issn = "1948-7185", doi = "10.1021/jz501557n", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140729-083058804, title = "The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140729-083058804", id = "record", issn = "1022-5528", doi = "10.1007/s11244-014-0284-6", volume = "57" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140908-090000985, title = "Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se\_2/CdS) solar cell interfaces and implications for improving performance", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140908-090000985", id = "record", issn = "0021-9606", doi = "10.1063/1.4893985", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140904-145517946, title = "The relation of mechanical properties and local structures in bulk Mg\_(54)(Cu\_(1-x))Ag\_x)\_(35)Y\_(11) metallic glasses: Ab initio molecular dynamics simulations", journal = "Computational Materials Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140904-145517946", id = "record", issn = "0927-0256", doi = "10.1016/j.commatsci.2014.05.066", volume = "92" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988, title = "Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988", id = "record", issn = "1932-7447", doi = "10.1021/jp506501r", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671, title = "Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.113.095501", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140911-134457686, title = "Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO\_2", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140911-134457686", id = "record", issn = "0002-7863", doi = "10.1021/ja503782w", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-141257627, title = "Layered manganese oxide as a bifuntional material for capturing sunlight and catalyzing water splitting: Theory and simulation", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-141257627", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150325-130652112, title = "Pincer Ir (III) complexes in CH activation and oxidation of mesitylene and methane", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150325-130652112", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150324-150904644, title = "Molecular dynamics studies on the Electrical Double layer at the liquid/electrode interface", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150324-150904644", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150325-132205597, title = "Toward efficient electrochemical conversion of CO\_2: Catalyst design accelerated by simulation-based screening", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150325-132205597", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-125900344, title = "Transferrable force fields for van der Waals interactions", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-125900344", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150323-140844434, title = "Design principles to exceed the DOE 2017 standards for delivery and storage of H\_2 at room temperature using nitrogen bases covalent organic frameworks", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150323-140844434", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150324-151114866, title = "Probing the binding of antifreeze proteins to trehalose crystals", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150324-151114866", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150325-131012363, title = "Iridium(III) complexes in selective C-H oxidation", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150325-131012363", id = "record", issn = "0065-7727", volume = "248" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140707-153310369, title = "Predicted Ligands for the Human Urotensin-II G Protein-Coupled Receptor with Some Experimental Validation", journal = "ChemMedChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140707-153310369", id = "record", issn = "1860-7179", doi = "10.1002/cmdc.201402087", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140829-101214183, title = "Solid-State Characterization and Photoinduced Intramolecular Electron Transfer in a Nanoconfined Octacationic Homo[2]Catenane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140829-101214183", id = "record", issn = "0002-7863", doi = "10.1021/ja505093d", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140709-091819871, title = "Deformation Induced Solid−Solid Phase Transitions in Gamma Boron", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140709-091819871", id = "record", issn = "0897-4756", doi = "10.1021/cm5020114", volume = "26" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140904-120900207, title = "Mechanical Bonds and Topological Effects in Radical Dimer Stabilization", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140904-120900207", id = "record", issn = "0002-7863", doi = "10.1021/ja504662a", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140808-092947724, title = "Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140808-092947724", id = "record", issn = "0002-7863", doi = "10.1021/ja5037258", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140603-152723913, title = "Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140603-152723913", id = "record", issn = "1433-7851", doi = "10.1002/anie.201403264", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140602-125744169, title = "Interfacial Thermodynamics of Water and Six Other Liquid Solvents", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140602-125744169", id = "record", issn = "1520-6106", doi = "10.1021/jp410861h", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140512-074246774, title = "Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140512-074246774", id = "record", issn = "1948-7185", doi = "10.1021/jz500207a", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140421-104729502, title = "Dealloyed Pt\_(2)Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes", journal = "Applied Catalysis B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140421-104729502", id = "record", issn = "0926-3373", doi = "10.1016/j.apcatb.2014.01.004", volume = "150-151" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140401-151816264, title = "DFT Prediction of Oxygen Reduction Reaction on Palladium−Copper Alloy Surfaces", journal = "ACS Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140401-151816264", id = "record", issn = "2155-5435", doi = "10.1021/cs4009623", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140509-103924561, title = "Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel Cells", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140509-103924561", id = "record", issn = "0002-7863", doi = "10.1021/ja411268q", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140530-093650716, title = "General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140530-093650716", id = "record", issn = "1549-9626", doi = "10.1021/ct5001044", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140505-090621909, title = "Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O\_2 in Water: Pt^(II)Me-to-Pt^(IV)Me and Pt^(II)Me-to-Pt^(IV)Me\_2 Reactivity", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140505-090621909", id = "record", issn = "0002-7863", doi = "10.1021/ja501213w", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140428-125540687, title = "Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140428-125540687", id = "record", issn = "0002-7863", doi = "10.1021/ja410020f", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150316-090935573, title = "Iridium (III) pincer complexes in catalytic aerobic methane oxidation", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150316-090935573", id = "record", issn = "0065-7727", volume = "247" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150316-092304167, title = {Using reduced catalysts for oxidation reactions: Mechanistic studies of the "Periana-Catalytica" system for CH4 oxidation}, journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150316-092304167", id = "record", issn = "0065-7727", volume = "247" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412, title = "Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412", id = "record", issn = "1948-7185", doi = "10.1021/jz402801m", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140710-092918920, title = "Computational Prediction of the Class a GPCR Active State Conformations", journal = "Biophysical Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140710-092918920", id = "record", issn = "0006-3495", doi = "10.1016/j.bpj.2013.11.1786", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140326-101643538, title = "Mechanism of O\_2 Activation and Methanol Production by (Di(2- pyridyl)methanesulfonate)Pt^(II)Me(OH\_n)^((2−n)−) Complex from Theory with Validation from Experiment", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140326-101643538", id = "record", issn = "0002-7863", doi = "10.1021/ja409036c", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140214-094035679, title = "Role of intermediate phase for stable cycling of Na\_7V\_4(P\_2O\_7)\_4PO\_4 in sodium ion battery", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140214-094035679", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1316557110", volume = "111", pmcid = "PMC3896142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140129-133221585, title = "CCI Radicals As a Carbon Source for Diamond Thin Film Deposition", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140129-133221585", id = "record", issn = "1948-7185", doi = "10.1021/jz402527y", volume = "2014" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140109-105957725, title = "SuperBiHelix method for predicting the pleiotropic ensemble of G-protein–coupled receptor conformations", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140109-105957725", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1321233111", volume = "111", pmcid = "PMC3890820" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140129-153242095, title = "Stability of NNO and NPO Nanotube Crystals", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140129-153242095", id = "record", issn = "1948-7185", doi = "10.1021/jz402682y", volume = "2014" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140124-111244709, title = "Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140124-111244709", id = "record", issn = "1932-7447", doi = "10.1021/jp4071554", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021, title = "Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021", id = "record", issn = "1932-7447", doi = "10.1021/jp404753v", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140109-120001059, title = "Design and validation of non-metal oxo complexes for C–H activation", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140109-120001059", id = "record", issn = "1359-7345", doi = "10.1039/c3cc47502f", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140121-100336425, title = "Relative Unidirectional Translation in an Artificial Molecular Assembly Fueled by Light", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140121-100336425", id = "record", issn = "0002-7863", doi = "10.1021/ja4094204", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131202-091613488, title = "1,3-Sigmatropic fluorine migration to boron in McLafferty type of rearrangements: Observation of tetrafluorobenzyne radical cation and trifluorobenzyne cation by CID-mass spectrometry", journal = "Journal of Organometallic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131202-091613488", id = "record", issn = "0022-328X", doi = "10.1016/j.jorganchem.2013.06.006", volume = "747" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131213-105819100, title = "Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131213-105819100", id = "record", issn = "0021-9606", doi = "10.1063/1.4825400", volume = "139" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131125-141103753, title = "First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131125-141103753", id = "record", issn = "1932-7447", doi = "10.1021/jp404907b", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131205-135636346, title = {Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the "Periana-Catalytica" System for CH\_4 Oxidation}, journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131205-135636346", id = "record", issn = "0002-7863", doi = "10.1021/ja404895z", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140213-094643087, title = "Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140213-094643087", id = "record", issn = "1530-6984", doi = "10.1021/nl402384r", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131007-113902295, title = "Ex^2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131007-113902295", id = "record", issn = "0002-7863", doi = "10.1021/ja4052763", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140124-094525878, title = "Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding", journal = "Proteins", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140124-094525878", id = "record", issn = "0887-3585", doi = "10.1002/prot.24264", volume = "81", pmcid = "PMC4872635" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130930-071829152, title = {Toward a Lithium−"Air" Battery: The Effect of CO\_2 on the Chemistry of a Lithium−Oxygen Cell}, journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130930-071829152", id = "record", issn = "0002-7863", doi = "10.1021/ja4016765", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130710-085703673, title = "The effect of different environments on Nafion degradation: Quantum mechanics study", journal = "Journal of Membrane Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130710-085703673", id = "record", issn = "0376-7388", doi = "10.1016/j.memsci.2013.02.060", volume = "437" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180914-100810600, title = "Precision, Damage-Free Etching by Electron-Enhanced Reactions: Results and Simulations", journal = "ECS Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180914-100810600", id = "record", issn = "1938-6737", doi = "10.1149/05046.0033ecst", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130711-104411615, title = "Use of G-Protein-Coupled and -Uncoupled CCR5 Receptors by CCR5 Inhibitor-Resistant and -Sensitive Human Immunodeficiency Virus Type 1 Variants", journal = "Journal of Virology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130711-104411615", id = "record", issn = "0022-538X", doi = "10.1128/JVI.00099-13", volume = "87", pmcid = "PMC3676082" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130812-153116228, title = "Graphene field effect transistor without an energy gap", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130812-153116228", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1305416110", volume = "110", pmcid = "PMC3670380" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130412-072157293, title = "Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO\_2 and N\_2O\_4", journal = "Combustion and Flame", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130412-072157293", id = "record", issn = "0010-2180", doi = "10.1016/j.combustflame.2013.01.012", volume = "160" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130603-085447794, title = "Novel Family of Chiral-Based Topological Insulators: Elemental Tellurium under Strain", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130603-085447794", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.110.176401", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130708-093932692, title = "Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130708-093932692", id = "record", issn = "1463-9076", doi = "10.1039/c3cp50330e", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130409-104413706, title = "Equilibrium ^2H/^1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons", journal = "Geochimica et Cosmochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130409-104413706", id = "record", issn = "0016-7037", doi = "10.1016/j.gca.2013.01.001", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140203-095934074, title = "Tropospheric aerosol as a reactive intermediate", journal = "Faraday Discussions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140203-095934074", id = "record", issn = "1359-6640", doi = "10.1039/C3FD00040K", volume = "165" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130528-094246898, title = {Reply to "Comment on 'Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications'"}, journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130528-094246898", id = "record", issn = "1932-7447", doi = "10.1021/jp401620e", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125, title = "Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1222890110", volume = "110", pmcid = "PMC3619361" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130610-114028985, title = "Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130610-114028985", id = "record", issn = "1549-9618", doi = "10.1021/ct400050d", volume = "9", pmcid = "PMC3650862" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130711-134311155, title = "Structural basis of human cannabinoid CB1 G protein-coupled receptor activation", journal = "FASEB Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130711-134311155", id = "record", issn = "0892-6638", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130502-132101627, title = "The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130502-132101627", id = "record", issn = "0002-7863", doi = "10.1021/ja3115746", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130315-112635729, title = "Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide–Polymer electrolyte for application in electrochemical devices", journal = "Journal of Membrane Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130315-112635729", id = "record", issn = "0376-7388", doi = "10.1016/j.memsci.2012.12.010", volume = "431" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854, title = "Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854", id = "record", issn = "1932-7447", doi = "10.1021/jp310740h", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130404-093840964, title = "Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130404-093840964", id = "record", issn = "1932-7447", doi = "10.1021/jp3078002", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120, title = "Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120", id = "record", issn = "1932-7447", doi = "10.1021/jp307799p", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130405-104115918, title = "Inner-Sphere Electron-Transfer Single Iodide Mechanism for Dye Regeneration in Dye-Sensitized Solar Cells", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130405-104115918", id = "record", issn = "0002-7863", doi = "10.1021/ja311714a", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130301-100027846, title = "Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes", journal = "International Journal of Quantum Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130301-100027846", id = "record", issn = "0020-7608", doi = "10.1002/qua.24151", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130319-115235410, title = "Shock response of a model structured nanofoam of Cu", journal = "Journal of Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130319-115235410", id = "record", issn = "0021-8979", doi = "10.1063/1.4791758", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130425-132232077, title = "Conformational Entropic Maps of Functional Coupling Domains in GPCR Activation: A Case Study of β2 Adrenergic Receptor", journal = "Biophysical Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130425-132232077", id = "record", issn = "0006-3495", doi = "10.1016/j.bpj.2012.11.2975", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130208-102049429, title = "A Radically Configurable Six-State Compound", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130208-102049429", id = "record", issn = "0036-8075", doi = "10.1126/science.1228429", volume = "339" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130301-100135867, title = "Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130301-100135867", id = "record", issn = "1520-6106", doi = "10.1021/jp310422q", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130301-100102927, title = "Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn\_(3)MO\_n Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130301-100102927", id = "record", issn = "0002-7863", doi = "10.1021/ja310022p", volume = "135" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130118-083624400, title = "Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130118-083624400", id = "record", issn = "0961-8368", doi = "10.1002/pro.2192", volume = "22", pmcid = "PMC3575865" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130620-153135198, title = "Large-scale Molecular Simulations of Hypervelocity Impact of Materials", journal = "Procedia Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130620-153135198", id = "record", issn = "1877-7058", doi = "10.1016/j.proeng.2013.05.020", volume = "58" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130103-110515910, title = "Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130103-110515910", id = "record", issn = "1520-6106", doi = "10.1021/jp308351g", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130104-104903264, title = "Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130104-104903264", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1218051109", volume = "109", pmcid = "PMC3523846" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130108-114918088, title = "How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case", journal = "Cellular and Molecular Life Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130108-114918088", id = "record", issn = "1420-682X", doi = "10.1007/s00018-012-1116-0", volume = "69" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130111-105444126, title = "Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130111-105444126", id = "record", issn = "1520-6106", doi = "10.1021/jp309693d", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130103-093549050, title = "Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130103-093549050", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.109.213201", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130114-141639858, title = "The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C–C Bond Formation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130114-141639858", id = "record", issn = "0002-7863", doi = "10.1021/ja306860n", volume = "134", pmcid = "PMC3537505" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121219-161216912, title = "Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121219-161216912", id = "record", issn = "1932-7447", doi = "10.1021/jp303276z", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130103-133136391, title = "Brønsted basicity of the air–water interface", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130103-133136391", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1209307109", volume = "109", pmcid = "PMC3503180" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130128-115426619, title = "Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu−Zr−Al", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130128-115426619", id = "record", issn = "1948-7185", doi = "10.1021/jz3014425", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130215-084515143, title = "Molecular Basis for the Interplay of Apoptosis and Proliferation Mediated by Bcl-xL:Bim Interactions", journal = "Pancreas", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130215-084515143", id = "record", issn = "0885-3177", doi = "10.1097/MPA.0b013e318270446a", volume = "41" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121113-113520226, title = "Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121113-113520226", id = "record", issn = "1520-6106", doi = "10.1021/jp306473u", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121114-090742086, title = "Mechanism for Oxygen Reduction Reaction on Pt\_3Ni Alloy Fuel Cell Cathode", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121114-090742086", id = "record", issn = "1932-7447", doi = "10.1021/jp303966u", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121018-153914214, title = "Radically Enhanced Molecular Switches", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121018-153914214", id = "record", issn = "0002-7863", doi = "10.1021/ja306044r", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121127-100446072, title = "Branched Polymeric Media: Perchlorate-Selective Resins from Hyperbranched Polyethyleneimine", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121127-100446072", id = "record", issn = "0013-936X", doi = "10.1021/es301418j", volume = "46" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121204-143945341, title = "Identification and Characterization of an Activating F229V Substitution in the V2 Vasopressin Receptor in an Infant with NSIAD", journal = "Journal of the American Society of Nephrology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121204-143945341", id = "record", issn = "1046-6673", doi = "10.1681/ASN.2012010077", volume = "23", pmcid = "PMC3458462" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121106-083917061, title = "A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H\_2 Uptake at 298 K", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121106-083917061", id = "record", issn = "1948-7185", doi = "10.1021/jz301000m", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121127-142950090, title = "Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121127-142950090", id = "record", issn = "0036-8075", doi = "10.1126/science.1222327", volume = "337" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121115-072345769, title = "Conformational Preferences of trans-1,2- and cis-1,3- Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121115-072345769", id = "record", issn = "0002-7863", doi = "10.1021/ja302133s", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120918-075521218, title = "Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120918-075521218", id = "record", issn = "0036-8075", doi = "10.1126/science.1222278", volume = "337", pmcid = "PMC3534962" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20130118-105914846, title = "DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20130118-105914846", id = "record", issn = "1932-7447", doi = "10.1021/jp3041555", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121009-104621400, title = "Branched Polymeric Media: Boron-Chelating Resins from Hyperbranched Polyethylenimine", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121009-104621400", id = "record", issn = "0013-936X", doi = "10.1021/es301518x", volume = "46" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120925-150234799, title = "First-Principles Study of the Role of Interconversion Between NO\_2, N\_(2)O\_4, cis-ONO-NO\_2, and trans-ONO-NO\_2 in Chemical Processes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120925-150234799", id = "record", issn = "0002-7863", doi = "10.1021/ja300545e", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20121010-144500177, title = "Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20121010-144500177", id = "record", issn = "1932-7447", doi = "10.1021/jp301610b", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120828-070023908, title = "Agonist and antagonist interactions with the different functional states of the human cannabinoid CB1 receptor", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120828-070023908", id = "record", issn = "0961-8368", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120824-152901481, title = "Designing a Constitutively Active G Protein-Coupled Receptor Mutant from an Inactive One and Vice Versa", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120824-152901481", id = "record", issn = "0961-8368", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120824-114828105, title = "3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP)", journal = "Journal of Chemical Information and Modeling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120824-114828105", id = "record", issn = "1549-9596", doi = "10.1021/ci300133a", volume = "52" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120806-095537603, title = "Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks", journal = "Journal of Nanoparticle Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120806-095537603", id = "record", issn = "1388-0764", doi = "10.1007/s11051-012-0884-7", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120525-111436467, title = "Anions dramatically enhance proton transfer through aqueous interfaces", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120525-111436467", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1200949109", volume = "109", pmcid = "PMC3387034" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604, title = "Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-ℓg reactive dynamics simulations", journal = "Journal of Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604", id = "record", issn = "0021-8979", doi = "10.1063/1.4729114", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120810-131559077, title = "Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells", journal = "Biochemical and Biophysical Research Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120810-131559077", id = "record", issn = "0006-291X", doi = "10.1016/j.bbrc.2012.05.032", volume = "422", pmcid = "PMC4620986" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120710-155247536, title = "Genetically Encoded Photo-cross-linkers Map the Binding Site of an Allosteric Drug on a G Protein-Coupled Receptor", journal = "ACS Chemical Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120710-155247536", id = "record", issn = "1554-8929", doi = "10.1021/cb300059z", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404, title = "Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404", id = "record", issn = "1932-7447", doi = "10.1021/jp300711m", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120516-143235565, title = "Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120516-143235565", id = "record", issn = "1089-5639", doi = "10.1021/jp210135j", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120410-080644226, title = "The para-substituent effect and pH-dependence of the organometallic Baeyer–Villiger oxidation of rhenium–carbon bonds", journal = "Dalton Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120410-080644226", id = "record", issn = "1477-9226", doi = "10.1039/c2dt11984f", volume = "41" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120417-084050984, title = "Electron dynamics of shocked polyethylene crystal", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120417-084050984", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.85.094109", volume = "85" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120418-104721506, title = "Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120418-104721506", id = "record", issn = "1932-7447", doi = "10.1021/jp207526u", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120427-130530361, title = "Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation", journal = "Journal of Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120427-130530361", id = "record", issn = "0021-8979", doi = "10.1063/1.3692079", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120507-113956031, title = "DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120507-113956031", id = "record", issn = "1530-6984", doi = "10.1021/nl201818u", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120314-131731977, title = "High H\_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120314-131731977", id = "record", issn = "1089-5639", doi = "10.1021/jp206981d", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120327-141846288, title = "The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120327-141846288", id = "record", issn = "1948-7185", doi = "10.1021/jz3000036", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120418-075913493, title = "Solution-Phase Mechanistic Study and Solid-State Structure of a Tris(bipyridinium radical cation) Inclusion Complex", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120418-075913493", id = "record", issn = "0002-7863", doi = "10.1021/ja2089603", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120306-102332298, title = "Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120306-102332298", id = "record", issn = "1948-7185", doi = "10.1021/jz2016395", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120302-121800764, title = "Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120302-121800764", id = "record", issn = "1948-7185", doi = "10.1021/jz201612y", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111223-104123354, title = "BiHelix: Towards de novo structure prediction of an ensemble of G-protein coupled receptor conformations", journal = "Proteins", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111223-104123354", id = "record", issn = "0887-3585", doi = "10.1002/prot.23216", volume = "80", pmcid = "PMC3310341" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120316-144958510, title = "Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120316-144958510", id = "record", issn = "0003-6951", doi = "10.1063/1.3675909", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120305-151126356, title = "Chelating Base Effects in Palladium-Mediated Activation of Molecular Oxygen", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120305-151126356", id = "record", issn = "0276-7333", doi = "10.1021/om200809u", volume = "31" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120228-132451632, title = "Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120228-132451632", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.108.045501", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120206-123431844, title = "Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120206-123431844", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.85.024107", volume = "85" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120215-073753625, title = "Shock-induced consolidation and spallation of Cu nanopowders", journal = "Journal of Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120215-073753625", id = "record", issn = "0021-8979", doi = "10.1063/1.3675174", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120113-130051638, title = "Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120113-130051638", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1109795108", volume = "108", pmcid = "PMC3251067" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120214-070031098, title = "Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120214-070031098", id = "record", issn = "0002-7863", doi = "10.1021/ja2074642", volume = "133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120105-121854116, title = "A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120105-121854116", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1115123108", volume = "108", pmcid = "PMC3250148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120103-131534583, title = "Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120103-131534583", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.84.220101", volume = "84" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120827-115156387, title = "The Predicted 3D Structure of Bitter Taste Receptors, TAS2R38 Based on a BiHelix and SuperBiHelix Methodologies", journal = "Procedia Environmental Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120827-115156387", id = "record", issn = "1878-0296", doi = "10.1016/j.proenv.2011.10.084", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111223-112947752, title = "Design of Covalent Organic Frameworks for Methane Storage", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111223-112947752", id = "record", issn = "1089-5639", doi = "10.1021/jp209541e", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120227-133905808, title = "Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins", journal = "Methods", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120227-133905808", id = "record", issn = "1046-2023", doi = "10.1016/j.ymeth.2011.12.005", volume = "55", pmcid = "PMC3286597" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120123-110139308, title = "Structure-Based Prediction of Subtype Selectivity of Histamine H\_3 Receptor Selective Antagonists in Clinical Trials", journal = "Journal of Chemical Information and Modeling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120123-110139308", id = "record", issn = "1549-9596", doi = "10.1021/ci200435b", volume = "51", pmcid = "PMC3246544" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120106-093458982, title = "The predicted crystal structure of Li\_4C\_6O\_6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods", journal = "Energy and Environmental Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120106-093458982", id = "record", issn = "1754-5692", doi = "10.1039/c1ee02410h", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111031-081704200, title = "ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111031-081704200", id = "record", issn = "1089-5639", doi = "10.1021/jp201599t", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111031-075813696, title = "Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111031-075813696", id = "record", issn = "1520-6106", doi = "10.1021/jp204682x", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111025-104606894, title = "Synthesis and Characterization of the k^2-acac-O,O Complex Os\_(IV)(acac)\_2PhCl and Study of CH Activation with Benzene", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111025-104606894", id = "record", issn = "0276-7333", doi = "10.1021/om1010512", volume = "30" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111108-105555602, title = "Understanding β-Hydride Eliminations from Heteroatom Functional Groups", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111108-105555602", id = "record", issn = "0276-7333", doi = "10.1021/om200542w", volume = "30" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110929-140709303, title = "Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110929-140709303", id = "record", issn = "1089-5639", doi = "10.1021/jp201496x", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110927-123103516, title = "Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110927-123103516", id = "record", issn = "1089-5639", doi = "10.1021/jp202059v", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111024-160452466, title = "Origin of the Pseudogap in High-Temperature Cuprate Superconductors", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111024-160452466", id = "record", issn = "1948-7185", doi = "10.1021/jz200916t", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111018-095440280, title = "Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111018-095440280", id = "record", issn = "0002-7863", doi = "10.1021/ja2012627", volume = "133", pmcid = "PMC3168709" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110926-110847236, title = "High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110926-110847236", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1110322108", volume = "108", pmcid = "PMC3174647" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111114-083751580, title = "Experimental Study of Surfactant Retention on Kaolinite Clay", journal = "Tenside Surfactants Detergents", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111114-083751580", id = "record", issn = "0932-3414", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111114-153026931, title = "Phosphine-Catalyzed Annulations of Azomethine Imines: Allene-Dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] Pathways", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111114-153026931", id = "record", issn = "0002-7863", doi = "10.1021/ja200231v", volume = "133", pmcid = "PMC3163120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110922-155211533, title = "Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)–H bond cleavage", journal = "Dalton Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110922-155211533", id = "record", issn = "1477-9226", doi = "10.1039/c1dt10577a", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110812-111657965, title = "Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110812-111657965", id = "record", issn = "1948-7185", doi = "10.1021/jz200760n", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110803-120608933, title = "Entropy and the driving force for the filling of carbon nanotubes with water", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110803-120608933", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1108073108", volume = "108", pmcid = "PMC3141970" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110627-112305378, title = "Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies", journal = "Bioorganic and Medicinal Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110627-112305378", id = "record", issn = "0960-894X", doi = "10.1016/j.bmcl.2011.05.019", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110713-114637766, title = "Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110713-114637766", id = "record", issn = "1022-5528", doi = "10.1007/s11244-011-9688-8", volume = "54" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110713-081531464, title = "Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110713-081531464", id = "record", issn = "1932-7447", doi = "10.1021/jp106048u", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110803-120632649, title = "Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization?", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110803-120632649", id = "record", issn = "0002-7863", doi = "10.1021/ja200699v", volume = "133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110713-085129572, title = "An Inexpensive, Widely Available Material for 4 wt \% Reversible Hydrogen Storage Near Room Temperature", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110713-085129572", id = "record", issn = "1948-7185", doi = "10.1021/jz200453u", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110627-141615339, title = "Elucidating glycosaminoglycan–protein–protein interactions using carbohydrate microarray and computational approaches", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110627-141615339", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1102962108", volume = "108", pmcid = "PMC3116396" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798, title = "Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798", id = "record", issn = "1948-7185", doi = "10.1021/jz200351m", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110601-091219051, title = "Predicted structures of agonist and antagonist bound complexes of adenosine A\_3 receptor", journal = "Proteins", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110601-091219051", id = "record", issn = "0887-3585", doi = "10.1002/prot.23012", volume = "79", pmcid = "PMC3092833" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110627-164401296, title = "Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110627-164401296", id = "record", issn = "1549-9626", doi = "10.1021/ct200211b", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110512-100508849, title = "The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110512-100508849", id = "record", issn = "1463-9076", doi = "10.1039/C0CP02777D", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110607-105428231, title = "Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110607-105428231", id = "record", issn = "1520-6106", doi = "10.1021/jp1104054", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110608-072523213, title = "First Principles Study of the Ignition Mechanism for Hypergolic Bipropellants: N,N,N′,N′-Tetramethylethylenediamine (TMEDA) and N,N,N′,N′-Tetramethylmethylenediamine (TMMDA) with Nitric Acid", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110608-072523213", id = "record", issn = "1089-5639", doi = "10.1021/jp202021s", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110607-080239665, title = "Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110607-080239665", id = "record", issn = "1089-5639", doi = "10.1021/jp110435p", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110509-110054205, title = "Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110509-110054205", id = "record", issn = "1932-7447", doi = "10.1021/jp106144p", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110607-094808686, title = "Interactions of Poly(amidoamine) Dendrimers with Human Serum Albumin: Binding Constants and Mechanisms", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110607-094808686", id = "record", issn = "1936-0851", doi = "10.1021/nn1021007", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110504-073755259, title = "Functionalization of Rhenium Aryl Bonds by O-Atom Transfer", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110504-073755259", id = "record", issn = "0276-7333", doi = "10.1021/om2002365", volume = "30" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110519-102426786, title = "Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110519-102426786", id = "record", issn = "0002-7863", doi = "10.1021/ja200084a", volume = "133", pmcid = "PMC3071892" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110504-140724328, title = "An Unusual Hydrogen Migration/C−H Activation Reaction with Group 3 Metals", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110504-140724328", id = "record", issn = "0002-7863", doi = "10.1021/ja110505r", volume = "133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110601-092305453, title = "Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2′-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange", journal = "Journal of Molecular Catalysis A: Chemical", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110601-092305453", id = "record", issn = "1381-1169", doi = "10.1016/j.molcata.2011.01.029", volume = "339" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110705-135756894, title = "Mechanically Stabilized Tetrathiafulvalene Radical Dimers", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110705-135756894", id = "record", issn = "0002-7863", doi = "10.1021/ja110584c", volume = "133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110414-085411319, title = "Thermodynamics of d-dimensional hard sphere fluids confined to micropores", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110414-085411319", id = "record", issn = "0021-9606", doi = "10.1063/1.3564917", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110421-152529609, title = "Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110421-152529609", id = "record", issn = "1948-7185", doi = "10.1021/jz101753e", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110323-080918257, title = "Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110323-080918257", id = "record", issn = "1932-7447", doi = "10.1021/jp1114916", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110321-102838744, title = "Improved H\_2 Storage in Zeolitic Imidazolate Frameworks Using Li^+, Na^+, and K^+ Dopants, with an Emphasis on Delivery H\_2 Uptake", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110321-102838744", id = "record", issn = "1932-7447", doi = "10.1021/jp200321y", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110329-092152539, title = "Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110329-092152539", id = "record", issn = "1530-6984", doi = "10.1021/nl104227t", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110510-104756165, title = "Alkyl Polyglycoside/1-Naphthol Formulations: A Case Study of Surfactant Enhanced Oil Recovery", journal = "Tenside Surfactants Detergents", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110510-104756165", id = "record", issn = "0932-3414", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110328-100709966, title = "Donor-Acceptor Oligorotaxanes Made to Order", journal = "Chemistry-A European Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110328-100709966", id = "record", issn = "0947-6539", doi = "10.1002/chem.201001822", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662, title = "Composition Dependence of Glass Forming Propensity in Al−Ni Alloys", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662", id = "record", issn = "1932-7447", doi = "10.1021/jp107382u", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110404-100258063, title = "Electronic Structures of Group 9 Metallocorroles with Axial Ammines", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110404-100258063", id = "record", issn = "0020-1669", doi = "10.1021/ic1005902", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110310-100110624, title = "Accurate Band Gaps for Semiconductors from Density Functional Theory", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110310-100110624", id = "record", issn = "1948-7185", doi = "10.1021/jz101565j", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110202-144659596, title = "Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments", journal = "Journal of Computational Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110202-144659596", id = "record", issn = "0192-8651", doi = "10.1002/jcc.21637", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110329-102438454, title = "Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors", journal = "Journal of Chemical Information and Modeling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110329-102438454", id = "record", issn = "1549-9596", doi = "10.1021/ci100375b", volume = "51", pmcid = "PMC3070210" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110316-093515306, title = "Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center", journal = "Catalysis Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110316-093515306", id = "record", issn = "1011-372X", doi = "10.1007/s10562-010-0499-5", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110301-145945403, title = "Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110301-145945403", id = "record", issn = "1520-6106", doi = "10.1021/jp108642r", volume = "115", pmcid = "PMC3042430" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110308-083347509, title = "Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands", journal = "Dalton Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110308-083347509", id = "record", issn = "1477-9226", doi = "10.1039/c0dt00997k", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101129-111758862, title = "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101129-111758862", id = "record", issn = "1463-9076", doi = "10.1039/c0cp01549k", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110315-091122726, title = "Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading", journal = "Journal of Applied Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110315-091122726", id = "record", issn = "0021-8979", doi = "10.1063/1.3524559", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110310-100110022, title = "Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines", journal = "Journal of Petroleum Science and Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110310-100110022", id = "record", issn = "0920-4105", doi = "10.1016/j.petrol.2010.11.025", volume = "75" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110222-083820318, title = "Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes", journal = "Green Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110222-083820318", id = "record", issn = "1463-9262", doi = "10.1039/c0gc00330a", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110103-134227040, title = "Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110103-134227040", id = "record", issn = "0276-7333", doi = "10.1021/om100879y", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101221-080727420, title = "Competing, Coverage-Dependent Decomposition Pathways for C\_2H\_y Species on Nickel (111)", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101221-080727420", id = "record", issn = "1932-7447", doi = "10.1021/jp105513g", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110301-113228231, title = "Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110301-113228231", id = "record", issn = "0276-7333", doi = "10.1021/om100974q", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110105-080744616, title = "Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells: Identification of Critical Mutations That Prevent E. coli Meningitis", journal = "Journal of Biological Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110105-080744616", id = "record", issn = "0021-9258", doi = "10.1074/jbc.M110.122804", volume = "285", pmcid = "PMC2988380" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101220-111317327, title = "ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst", journal = "Catalysis Today", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101220-111317327", id = "record", issn = "0920-5861", doi = "10.1016/j.cattod.2010.03.069", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101011-104941582, title = "Ultra-elastic and inelastic impact of Cu nanoparticles", journal = "Materials Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101011-104941582", id = "record", issn = "0167-577X", doi = "10.1016/j.matlet.2010.07.015", volume = "64" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101102-093612915, title = {Contact Resistance for "End-Contacted" Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics}, journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101102-093612915", id = "record", issn = "1932-7447", doi = "10.1021/jp806437y", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101026-095418108, title = "Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101026-095418108", id = "record", issn = "1089-5639", doi = "10.1021/jp1044139", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101102-111544118, title = "Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101102-111544118", id = "record", issn = "0002-7863", doi = "10.1021/ja1036644", volume = "132", pmcid = "PMC2954233" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101101-105750191, title = "Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101101-105750191", id = "record", issn = "0021-9606", doi = "10.1063/1.3456543", volume = "133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101028-080911813, title = "Definitive Band Gaps for Single-Wall Carbon Nanotubes", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101028-080911813", id = "record", issn = "1948-7185", doi = "10.1021/jz100889u", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101108-150340183, title = "Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells", journal = "ChemPhysChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101108-150340183", id = "record", issn = "1439-4235", doi = "10.1002/cphc.201000528", volume = "11", pmcid = "PMC3681607" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101012-101217044, title = "Highly stable tetrathiafulvalene radical dimers in [3]catenanes", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101012-101217044", id = "record", issn = "1755-4330", doi = "10.1038/nchem.749", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101004-095501676, title = "Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101004-095501676", id = "record", issn = "1932-7447", doi = "10.1021/jp103054x", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101101-140401055, title = "Mechanistic Study of Gold(I)-Catalyzed Intermolecular Hydroamination of Allenes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101101-140401055", id = "record", issn = "0002-7863", doi = "10.1021/ja105530q", volume = "132", pmcid = "PMC2939907" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101013-092121885, title = "Acceleration of Nucleophilic CH Activation by Strongly Basic Solvents", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101013-092121885", id = "record", issn = "0002-7863", doi = "10.1021/ja102518m", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137, title = "Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137", id = "record", issn = "1089-5639", doi = "10.1021/jp102272z", volume = "114", pmcid = "PMC4224311" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101026-081332237, title = "Prediction of the Three-Dimensional Structure for the Rat Urotensin II Receptor, and Comparison of the Antagonist Binding Sites and Binding Selectivity between Human and Rat Receptors from Atomistic Simulations", journal = "ChemMedChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101026-081332237", id = "record", issn = "1860-7179", doi = "10.1002/cmdc.201000175", volume = "5", pmcid = "PMC3517062" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100928-112432141, title = "First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100928-112432141", id = "record", issn = "1948-7185", doi = "10.1021/jz100615g", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101129-133654786, title = "Alkyl Polyglycoside-Sorbitan Ester Formulations for Improved Oil Recovery", journal = "Tenside Surfactants Detergents", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101129-133654786", id = "record", issn = "0932-3414", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20101110-110530178, title = "A Molecular-Rotor Device for Nonvolatile High-Density Memory Applications", journal = "IEEE Electron Device Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20101110-110530178", id = "record", issn = "0741-3106", doi = "10.1109/LED.2010.2052018", volume = "31" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100915-093919638, title = "Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100915-093919638", id = "record", issn = "0027-8424", doi = "10.1073/pnas.1009302107", volume = "107", pmcid = "PMC2922539" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170103-130024700, title = "Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes", journal = "Chemical Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170103-130024700", id = "record", issn = "2041-6520", doi = "10.1039/c0sc00255k", volume = "1", pmcid = "PMC3866133" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100809-141144680, title = "Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100809-141144680", id = "record", issn = "1520-6106", doi = "10.1021/jp102332g", volume = "114", pmcid = "PMC3695605" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100907-141554023, title = "Time dependent behavior of a localized electron at a heterojunction boundary of graphene", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100907-141554023", id = "record", issn = "0003-6951", doi = "10.1063/1.3454909", volume = "97" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100830-142224179, title = "Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C-C Bond Formation through Bimolecular Reductive Elimination", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100830-142224179", id = "record", issn = "1433-7851", doi = "10.1002/anie.201002739", volume = "49", pmcid = "PMC3433283" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100806-145915539, title = "Zeolitic Imidazolate Frameworks as H\_2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100806-145915539", id = "record", issn = "1932-7447", doi = "10.1021/jp103785u", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100720-093232084, title = "Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100720-093232084", id = "record", issn = "1932-7447", doi = "10.1021/jp1024735", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100713-122828560, title = "First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies", journal = "Journal of Computational and Theoretical Nanoscience", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100713-122828560", id = "record", issn = "1546-1955", doi = "10.1166/jctn.2010.1477", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100709-110147072, title = "Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100709-110147072", id = "record", issn = "1520-6106", doi = "10.1021/jp103120q", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100602-151428791, title = "Nanoimmiscibility: Selective Absorption of Liquid Methanol-Water Mixtures in Carbon Nanotubes", journal = "Journal of Nanoscience and Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100602-151428791", id = "record", issn = "1533-4880", doi = "10.1166/jnn.2010.1999", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100607-170058139, title = "Water adsorption on stepped ZnO surfaces from MD simulation", journal = "Surface Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100607-170058139", id = "record", issn = "0039-6028", doi = "10.1016/j.susc.2009.12.012", volume = "604" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100524-150452201, title = "Carbon−Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100524-150452201", id = "record", issn = "0276-7333", doi = "10.1021/om900881x", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100810-143228027, title = "Branched Alkyl Alcohol Propoxylated Sulfate Surfactants for Improved Oil Recovery", journal = "Tenside Surfactants Detergents", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100810-143228027", id = "record", issn = "0932-3414", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100514-133918748, title = "Generalized valence bond wave functions in quantum Monte Carlo", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100514-133918748", id = "record", issn = "0021-9606", doi = "10.1063/1.3377091", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100528-082145664, title = "Universal Properties of Cuprate Superconductors: T\_c Phase Diagram, Room-Temperature Thermopower, Neutron Spin Resonance, and STM Incommensurability Explained in Terms of Chiral Plaquette Pairing", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100528-082145664", id = "record", issn = "1948-7185", doi = "10.1021/jz100265k", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100413-132736309, title = "Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100413-132736309", id = "record", issn = "1932-7447", doi = "10.1021/jp9089003", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100407-143528745, title = "Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure", journal = "Journal of Structural Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100407-143528745", id = "record", issn = "1047-8477", doi = "10.1016/j.jsb.2010.01.001", volume = "170" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100324-112259752, title = "Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design", journal = "Current Medicinal Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100324-112259752", id = "record", issn = "0929-8673", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100408-152512402, title = "Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100408-152512402", id = "record", issn = "1932-7447", doi = "10.1021/jp909940j", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100408-095811343, title = "Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100408-095811343", id = "record", issn = "1932-7447", doi = "10.1021/jp9035056", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100415-110315725, title = "Mechanism of C−F Reductive Elimination from Palladium(IV) Fluorides", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100415-110315725", id = "record", issn = "0002-7863", doi = "10.1021/ja909371t", volume = "132", pmcid = "PMC2852535" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100415-110231862, title = "Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations", journal = "Chemistry of Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100415-110231862", id = "record", issn = "0897-4756", doi = "10.1021/cm903760t", volume = "22" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100405-095318696, title = "Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100405-095318696", id = "record", issn = "1932-7447", doi = "10.1021/jp910801v", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100406-095633916, title = "Stoddart−Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100406-095633916", id = "record", issn = "1932-7447", doi = "10.1021/jp905442c", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100406-094400133, title = "Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100406-094400133", id = "record", issn = "1089-5639", doi = "10.1021/jp9090415", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100316-103407805, title = "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100316-103407805", id = "record", issn = "1932-7447", doi = "10.1021/jp907308f", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100517-132958379, title = "Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100517-132958379", id = "record", issn = "1948-7185", doi = "10.1021/jz9003153", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100512-144915649, title = "New surfactant classes for enhanced oil recovery and their tertiary oil recovery potential", journal = "Journal of Petroleum Science and Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100512-144915649", id = "record", issn = "0920-4105", doi = "10.1016/j.petrol.2009.12.009", volume = "71" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100326-111508438, title = "Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100326-111508438", id = "record", issn = "0021-9606", doi = "10.1063/1.3302813", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100407-112655335, title = "Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100407-112655335", id = "record", issn = "0002-7863", doi = "10.1021/ja908477w", volume = "132", pmcid = "PMC2830728" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100309-110109851, title = "Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100309-110109851", id = "record", issn = "0276-7333", doi = "10.1021/om900036j", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100315-152951691, title = "Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100315-152951691", id = "record", issn = "0003-6951", doi = "10.1063/1.3323103", volume = "96" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100610-095743058, title = "Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane", journal = "Tenside Surfactants Detergents", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100610-095743058", id = "record", issn = "0932-3414", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100329-110010464, title = "Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100329-110010464", id = "record", issn = "0002-7863", doi = "10.1021/ja908489p", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100129-105850423, title = "Mechanically bonded macromolecules", journal = "Chemical Society Reviews", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100129-105850423", id = "record", issn = "0306-0012", doi = "10.1039/b917901a", volume = "39" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100120-105514079, title = "Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family", journal = "American Journal of Physiology. Gastrointestinal and Liver Physiology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100120-105514079", id = "record", issn = "0193-1857", doi = "10.1152/ajpgi.00257.2009", volume = "298", pmcid = "PMC2806098" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100305-145736806, title = "Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates", journal = "Nature Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100305-145736806", id = "record", issn = "1748-3387", doi = "10.1038/nnano.2009.311", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100115-112029668, title = "Radically enhanced molecular recognition", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100115-112029668", id = "record", issn = "1755-4330", doi = "10.1038/nchem.479", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100122-112313256, title = "The dynamics of highly excited electronic systems: Applications of the electron force field", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100122-112313256", id = "record", issn = "0021-9606", doi = "10.1063/1.3272671", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100112-093113868, title = "Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements", journal = "Geochimica et Cosmochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100112-093113868", id = "record", issn = "0016-7037", doi = "10.1016/j.gca.2009.05.071", volume = "73" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100107-112146606, title = "Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100107-112146606", id = "record", issn = "0002-7863", doi = "10.1021/ja903930e", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100127-113130226, title = "Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations", journal = "Geochimica et Cosmochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100127-113130226", id = "record", issn = "0016-7037", doi = "10.1016/j.gca.2009.08.019", volume = "73" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100127-143515017, title = "Equilibrium ^2H/^1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers", journal = "Geochimica et Cosmochimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100127-143515017", id = "record", issn = "0016-7037", doi = "10.1016/j.gca.2009.08.018", volume = "73" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100104-141621432, title = "Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures", journal = "Organic Geochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100104-141621432", id = "record", issn = "0146-6380", doi = "10.1016/j.orggeochem.2009.09.001", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091211-113504146, title = "Structures, Energetics, and Reaction Barriers for CH\_x Bound to the Nickel (111) Surface", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091211-113504146", id = "record", issn = "1932-7447", doi = "10.1021/jp810555y", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091110-131044509, title = "On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions", journal = "Organic Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091110-131044509", id = "record", issn = "1523-7060", doi = "10.1021/ol9018002", volume = "11", pmcid = "PMC2783583" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091030-082100796, title = "Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry", journal = "Analytical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091030-082100796", id = "record", issn = "0003-2700", doi = "10.1021/ac900672a", volume = "81", pmcid = "PMC2761977" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091022-130051821, title = "Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091022-130051821", id = "record", issn = "0006-2960", doi = "10.1021/bi901283p", volume = "48", pmcid = "PMC2760095" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091022-132629408, title = "Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091022-132629408", id = "record", issn = "1089-5639", doi = "10.1021/jp901353a", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091012-111927096, title = "Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091012-111927096", id = "record", issn = "0276-7333", doi = "10.1021/om900039s", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090923-143133627, title = "Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090923-143133627", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0905735106", volume = "106", pmcid = "PMC2741243" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20091021-075057996, title = "The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo\_3VO\_x Catalyst", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:20091021-075057996", id = "record", issn = "1433-7851", doi = "10.1002/anie.200902574", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090908-083702730, title = "A bonding model for gold(I) carbene complexes", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090908-083702730", id = "record", issn = "1755-4330", doi = "10.1038/nchem.331", volume = "1", pmcid = "PMC2748951" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090923-143137602, title = "Room temperature negative differential resistance of a monolayer molecular rotor device", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090923-143137602", id = "record", issn = "0003-6951", doi = "10.1063/1.3222861", volume = "95" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090828-231033801, title = "Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090828-231033801", id = "record", issn = "1089-5639", doi = "10.1021/jp904816d", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090911-153601201, title = "Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090911-153601201", id = "record", issn = "0002-7863", doi = "10.1021/ja902748c", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090911-153600968, title = "A Push-Button Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090911-153600968", id = "record", issn = "0002-7863", doi = "10.1021/ja904104c", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090817-144816108, title = "Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090817-144816108", id = "record", issn = "1520-6106", doi = "10.1021/jp900194d", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090817-144815760, title = "Reaction of Group III Biheterocyclic Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090817-144815760", id = "record", issn = "0002-7863", doi = "10.1021/ja902794w", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090817-144817541, title = "Parametrization of a reactive force field for aluminum hydride", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090817-144817541", id = "record", issn = "0021-9606", doi = "10.1063/1.3182853", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090808-142501364, title = "Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090808-142501364", id = "record", issn = "0002-7863", doi = "10.1021/ja903317w", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090901-113801473, title = "First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090901-113801473", id = "record", issn = "1520-6106", doi = "10.1021/jp900512s", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090828-122206220, title = "Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and Water", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090828-122206220", id = "record", issn = "0013-936X", doi = "10.1021/es9003747", volume = "43" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090908-090111766, title = "A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory", journal = "Materials Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090908-090111766", id = "record", issn = "1345-9678", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090828-142258437, title = "Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090828-142258437", id = "record", issn = "1089-5639", doi = "10.1021/jp902986u", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110719-145232702, title = "Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-flight Mass Spectrometry", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110719-145232702", id = "record", issn = "1089-5639", doi = "10.1021/jp900487x", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090728-150051253, title = "Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090728-150051253", id = "record", issn = "0002-7863", doi = "10.1021/ja809725p", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090709-123230212, title = "Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase", journal = "Journal of Biological Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090709-123230212", id = "record", issn = "0021-9258", doi = "10.1074/jbc.M807846200", volume = "284", pmcid = "PMC2708880" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090814-092847961, title = "Proton diffusion pathways and rates in Y-doped BaZrO\_3 solid oxide electrolyte from quantum mechanics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090814-092847961", id = "record", issn = "0021-9606", doi = "10.1063/1.3122984", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090818-102506364, title = "Coupling of Raman radial breathing modes in double-wall carbon nanotubes and bundles of nanotubes", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090818-102506364", id = "record", issn = "1520-6106", doi = "10.1021/jp805828g", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090812-094656046, title = "Alkyl polyglycoside surfactant-alcohol cosolvent formulations for improved oil recovery", journal = "Colloids and Surfaces A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090812-094656046", id = "record", issn = "0927-7757", doi = "10.1016/j.colsurfa.2009.01.015", volume = "339" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090904-085609349, title = "Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks", journal = "Chemical Society Reviews", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090904-085609349", id = "record", issn = "0306-0012", doi = "10.1039/b802430h", volume = "38" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090903-143624009, title = "Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene", journal = "Crystal Growth and Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090903-143624009", id = "record", issn = "1528-7483", doi = "10.1021/cg801106h", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090721-153201335, title = "Conformational analysis of olefin-carbene ruthenium metathesis catalysts", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090721-153201335", id = "record", issn = "0276-7333", doi = "10.1021/om900041j", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090904-113907339, title = "Experimental realization of catalytic CH\_4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090904-113907339", id = "record", issn = "1359-7345", doi = "10.1039/b823303a", volume = "2009" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090916-092344893, title = "The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090916-092344893", id = "record", issn = "0009-2614", doi = "10.1016/j.cplett.2009.02.025", volume = "472" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090707-135227029, title = "Structure of polyamidoamide dendrimers up to limiting generations : a mesoscale description", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090707-135227029", id = "record", issn = "0021-9606", doi = "10.1063/1.3105338", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090520-112111336, title = "Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090520-112111336", id = "record", issn = "1549-9626", doi = "10.1021/ct800549f", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090710-075544902, title = "Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090710-075544902", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0901093106", volume = "106", pmcid = "PMC2664054" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090410-130345536, title = {Comment on "Mechanism and Kinetics of the Wacker Process : a quantum mechanical approach"}, journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090410-130345536", id = "record", issn = "0276-7333", doi = "10.1021/om800013p", volume = "28" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090825-132255812, title = "Addition of H\_2O and O\_2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090825-132255812", id = "record", issn = "1089-5639", doi = "10.1021/jp807651c", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090805-072223846, title = "C–H activation in strongly acidic media. The co-catalytic effect of the reaction medium", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090805-072223846", id = "record", issn = "0009-241X", doi = "10.1039/b821854d", volume = "2009" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090416-084420260, title = "Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090416-084420260", id = "record", issn = "1089-5639", doi = "10.1021/jp809213m", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090415-131742057, title = "Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090415-131742057", id = "record", issn = "1089-5639", doi = "10.1021/jp8081479", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090824-114755764, title = "PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090824-114755764", id = "record", issn = "0002-7863", doi = "10.1021/ja8100227", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749, title = "Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field", journal = "Organic Geochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749", id = "record", issn = "0146-6380", doi = "10.1016/j.orggeochem.2008.08.012", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090803-105400064, title = "Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090803-105400064", id = "record", issn = "0002-7863", doi = "10.1021/ja806814c", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090828-134843119, title = "Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090828-134843119", id = "record", issn = "0002-7863", doi = "10.1021/ja8078913", volume = "131", pmcid = "PMC2638209" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090828-124100444, title = "Mechanism for Activation of Molecular Oxygen by cis- and trans-(Pyridine)\_2Pd(OAc)H: Pd^0 versus Direct Insertion", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090828-124100444", id = "record", issn = "0002-7863", doi = "10.1021/ja8040459", volume = "131" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090706-154748106, title = "Mechanisms of Auger-induced chemistry derived from wave packet dynamics", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090706-154748106", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0812087106", volume = "106", pmcid = "PMC2633535" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09, title = "Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09", id = "record", issn = "1932-7447", doi = "10.1021/jp804873s", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090727-152217505, title = "C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090727-152217505", id = "record", issn = "1359-7345", doi = "10.1039/b821854d", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100108-084923861, title = "Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey", journal = "Organic and Biomolecular Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100108-084923861", id = "record", issn = "1477-0520", doi = "10.1039/b911482c", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090929-131927888, title = "Functionally Rigid and Degenerate Molecular Shuttles", journal = "Chemistry: a European Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090929-131927888", id = "record", issn = "0947-6539", doi = "10.1002/chem.200802096", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:OJWjcp08b, title = "Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:OJWjcp08b", id = "record", issn = "0021-9606", doi = "10.1063/1.3050278", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20090512-100240806, title = "Transition state energy decomposition study of acetate-assisted and internal electrophilic substitution C−H bond activation by (acac-O,O)\_2Ir(X) complexes (X = CH\_3COO, OH)", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20090512-100240806", id = "record", issn = "0276-7333", doi = "10.1021/om8006568", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BENcc08, title = "Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR)", journal = "Chemical Communications", url = "https://resolver.caltech.edu/CaltechAUTHORS:BENcc08", id = "record", issn = "1359-7345", doi = "10.1039/b815665d", volume = "2008" } @article{https://resolver.caltech.edu/CaltechAUTHORS:YAMnano08, title = "Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:YAMnano08", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/19/49/495203", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HEOb08, title = "The Predicted Binding Site and Dynamics of Peptide Inhibitors to the Methuselah GPCR from Drosophila melanogaster", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:HEOb08", id = "record", issn = "0006-2960", doi = "10.1021/bi801335p", volume = "47", pmcid = "PMC2900200" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KAMjctc08, title = "Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:KAMjctc08", id = "record", issn = "1549-9626", doi = "10.1021/ct800196k", volume = "4", pmcid = "PMC4692055" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GEOjpcb08, title = "Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:GEOjpcb08", id = "record", issn = "1520-6106", doi = "10.1021/jp061759l", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ABOjpca08, title = "Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:ABOjpca08", id = "record", issn = "1089-5639", doi = "10.1021/jp8026644", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:FISjcc08, title = "An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations", journal = "Journal of Computational Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:FISjcc08", id = "record", issn = "0192-8651", doi = "10.1002/jcc.20965", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DUIjpca08, title = "ReaxFF Reactive Force Field for the Y-Doped BaZrO\_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:DUIjpca08", id = "record", issn = "1089-5639", doi = "10.1021/jp801082q", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GRAtic08, title = "Recent advances in selective oxidation catalysis", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:GRAtic08", id = "record", issn = "1022-5528", doi = "10.1007/s11244-008-9105-0", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODtic08, title = "Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts", journal = "Topics in catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODtic08", id = "record", issn = "1022-5528", doi = "10.1007/s11244-008-9096-x", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-171530622, title = "Development of a ReaxFF description for gold", journal = "European Physical Journal B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-171530622", id = "record", issn = "1434-6028", doi = "10.1140/epjb/e2008-00378-3", volume = "66" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BENjacs08, title = "Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:BENjacs08", id = "record", issn = "0002-7863", doi = "10.1021/ja805953u", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BRYjpca08, title = "Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:BRYjpca08", id = "record", issn = "1089-5639", doi = "10.1021/jp804373p", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-093305273, title = "Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-093305273", id = "record", issn = "1932-7447", doi = "10.1021/jp802134x", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEjoc08, title = "Lancifodilactone G : insights about an unusually stable enol", journal = "Journal of Organic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEjoc08", id = "record", issn = "0022-3263", doi = "10.1021/jo8012385", volume = "73" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HANjpcc08, title = "High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:HANjpcc08", id = "record", issn = "1932-7447", doi = "10.1021/jp800832b", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161014-160236210, title = "Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161014-160236210", id = "record", issn = "0002-7863", doi = "10.1021/ja803247y", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100812-135423652, title = "Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)", journal = "Molecular Simulation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100812-135423652", id = "record", issn = "0892-7022", doi = "10.1080/08927020802178609", volume = "34" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525, title = "Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525", id = "record", issn = "1932-7447", doi = "10.1021/jp711825a", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-065011758, title = "Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-065011758", id = "record", issn = "1932-7447", doi = "10.1021/jp711825a", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MATprb08, title = "Superlubricity and tribochemistry of polyhydric alcohols", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:MATprb08", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.78.085436", volume = "78" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-092052697, title = "Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-092052697", id = "record", issn = "1520-6106", doi = "10.1021/jp802665d", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170308-131108075, title = "The Mechanism by Which Ionic Liquids Enable Shilov-Type CH Activation in an Oxidizing Medium", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170308-131108075", id = "record", issn = "0276-7333", doi = "10.1021/om800274f", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BRAjmgm08, title = "The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists", journal = "Journal of Molecular Graphics and Modelling", url = "https://resolver.caltech.edu/CaltechAUTHORS:BRAjmgm08", id = "record", issn = "1093-3263", doi = "10.1016/j.jmgm.2008.02.006", volume = "27" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-095919279, title = "Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-095919279", id = "record", issn = "1932-7447", doi = "10.1021/jp8021776", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-112704937, title = "Peptide−Nanowire Hybrid Materials for Selective Sensing of Small Molecules", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-112704937", id = "record", issn = "0002-7863", doi = "10.1021/ja802506d", volume = "130", pmcid = "PMC3716463" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-084634885, title = "Two-Electron Three-Centered Bond in Side-On (η^2) Uranyl(V) Superoxo Complexes", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-084634885", id = "record", issn = "1089-5639", doi = "10.1021/jp804202q", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179, title = "Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179", id = "record", issn = "1932-7447", doi = "10.1021/jp800201z", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:OJGjcp08, title = "Modeling the sorption dynamics of NaH using a reactive force field", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:OJGjcp08", id = "record", issn = "0021-9606", doi = "10.1063/1.2908737", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-135306422, title = "ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-135306422", id = "record", issn = "1089-5639", doi = "10.1021/jp076775c", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:LIUjbc08, title = "Mechanisms of base selection by the E.coli mispaired uracil glycosylase", journal = "Journal of Biological Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:LIUjbc08", id = "record", issn = "0021-9258", doi = "10.1074/jbc.M707174200", volume = "283", pmcid = "PMC2276368" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161103-131547225, title = "Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N\_2", journal = "Analytical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161103-131547225", id = "record", issn = "0003-2700", doi = "10.1021/ac701888e", volume = "80" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170315-090949812, title = "Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and Poly(propyleneimine) Dendrimers in Aqueous Solutions", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170315-090949812", id = "record", issn = "0013-936X", doi = "10.1021/es0715905", volume = "42" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20100720-143749625, title = "An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds", journal = "SPE Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20100720-143749625", id = "record", issn = "1086-055X", doi = "10.2118/99612-PA", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170616-141043397, title = "Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170616-141043397", id = "record", issn = "1089-5639", doi = "10.1021/jp074806y", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-132716824, title = {Reply to "Comments on 'Refinement of COSMO−SAC and the Applications'"}, journal = "Industrial \& Engineering Chemistry Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-132716824", id = "record", issn = "0888-5885", doi = "10.1021/ie071600a", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170607-153823272, title = "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170607-153823272", id = "record", issn = "1089-5639", doi = "10.1021/jp709896w", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CONac08, title = "Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state", journal = "Angewandte Chemie International Edition", url = "https://resolver.caltech.edu/CaltechAUTHORS:CONac08", id = "record", issn = "1433-7851", doi = "10.1002/anie.200802575", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-155713291, title = "Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M−CH\_3 Bond", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170424-155713291", id = "record", issn = "0002-7863", doi = "10.1021/ja0714742", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BARjpcs07, title = "Superlubricity mechanism of diamond-like carbon with glycerol. Coupling of experimental and simulation studies", journal = "Journal of Physics: Conference Series", url = "https://resolver.caltech.edu/CaltechAUTHORS:BARjpcs07", id = "record", issn = "1742-6596", doi = "10.1088/1742-6596/89/1/012003", volume = "89" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802611, title = "Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802611", id = "record", issn = "1520-6106", doi = "10.1021/jp072792q", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265, title = "Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265", id = "record", issn = "1932-7447", doi = "10.1021/jp074452a", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SUJprl07, title = "Excited Electron Dynamics Modeling of Warm Dense Matter", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:SUJprl07", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.99.185003", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190226-155229153, title = "Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site", journal = "Journal of Molecular Graphics and Modelling", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190226-155229153", id = "record", issn = "1093-3263", doi = "10.1016/j.jmgm.2007.07.003", volume = "26", pmcid = "PMC2151207" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20131114-153427497, title = "Local structure of interstitial Zn in β-Zn\_4Sb\_3", journal = "Physica Status Solidi - Rapid Research Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20131114-153427497", id = "record", issn = "1862-6254", doi = "10.1002/pssr.200701168", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170616-135846269, title = "Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170616-135846269", id = "record", issn = "1932-7447", doi = "10.1021/jp075389s", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BUEprl07, title = "Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:BUEprl07", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.99.165502", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-140254029, title = "Unraveling the Wacker Oxidation Mechanisms", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-140254029", id = "record", issn = "0002-7863", doi = "10.1021/ja072400t", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:NOMprl07, title = "Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:NOMprl07", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.99.148303", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170222-080249889, title = "The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170222-080249889", id = "record", issn = "0002-7863", doi = "10.1021/ja070516j", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170426-090124312, title = "Dendritic Anion Hosts: Perchlorate Uptake by G5-NH\_2 Poly(propyleneimine) Dendrimer in Water and Model Electrolyte Solutions", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170426-090124312", id = "record", issn = "0013-936X", doi = "10.1021/es0710959", volume = "41" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170515-111024186, title = "Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170515-111024186", id = "record", issn = "0002-7863", doi = "10.1021/ja070865d", volume = "129", pmcid = "PMC2535578" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-141751189, title = "Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170424-141751189", id = "record", issn = "0002-7863", doi = "10.1021/ja070462d", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170425-105141846, title = "Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170425-105141846", id = "record", issn = "0002-7863", doi = "10.1021/ja061443r", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802954, title = "Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802954", id = "record", issn = "1932-7447", doi = "10.1021/jp072794a", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195, title = "Lithium-Doped Metal-Organic Frameworks for Reversible H\_2 Storage at Ambient Temperature", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195", id = "record", issn = "0002-7863", doi = "10.1021/ja072599+", volume = "129" } @article{https://resolver.caltech.edu/CaltechAUTHORS:TAHprb07, title = "Chiral plaquette polaron theory of cuprate superconductivity", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:TAHprb07", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.76.014514", volume = "76" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MAIjnn07, title = "Understanding DNA based Nanostructures", journal = "Journal of Nanoscience and Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:MAIjnn07", id = "record", issn = "1533-4880", doi = "10.1166/jnn.2007.704", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170614-082601127, title = "pK\_a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170614-082601127", id = "record", issn = "1089-5639", doi = "10.1021/jp071040t", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170712-070026084, title = "Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V\_4O\_(10)Cluster", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170712-070026084", id = "record", issn = "1932-7447", doi = "10.1021/jp0663917", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb07a, title = "Origin of static friction and its relationship to adhesion at the atomic scale", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb07a", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.75.144114", volume = "75" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-085814952, title = "Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-085814952", id = "record", issn = "1932-7447", doi = "10.1021/jp065302n", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-071851389, title = "Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-071851389", id = "record", issn = "1520-6106", doi = "10.1021/jp062942h", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930, title = "Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930", id = "record", issn = "0276-7333", doi = "10.1021/om061189b", volume = "26" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170309-080622665, title = "Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170309-080622665", id = "record", issn = "0276-7333", doi = "10.1021/om0606901", volume = "26" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170711-135833799, title = "Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170711-135833799", id = "record", issn = "1520-6106", doi = "10.1021/jp0656330", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170711-125443699, title = "Linking Molecular Switches to Platinum Electrodes Studied with DFT", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170711-125443699", id = "record", issn = "1932-7447", doi = "10.1021/jp0632844", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-085815226, title = "Structures and Transport Properties of Hydrated Water-Soluble Dendrimer-Grafted Polymer Membranes for Application to Polymer Electrolyte Membrane Fuel Cells: Classical Molecular Dynamics Approach", journal = "Journal of Physical Chemistry C", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-085815226", id = "record", issn = "1932-7447", doi = "10.1021/jp066014u", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190227-080144342, title = "Functional selectivity of dopamine D\_1 receptor agonists in regulating the fate of internalized receptors", journal = "Neuropharmacology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190227-080144342", id = "record", issn = "0028-3908", doi = "10.1016/j.neuropharm.2006.08.028", volume = "52", pmcid = "PMC1855220" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-082013306, title = "Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/Alkylation Process", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-082013306", id = "record", issn = "1520-6106", doi = "10.1021/jp063655g", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SUHnanotech06, title = "Dynamic friction force in a carbon peapod oscillator", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SUHnanotech06", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/17/22/026", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170425-094948518, title = "Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)−Hydride Bond", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170425-094948518", id = "record", issn = "0020-1669", doi = "10.1021/ic061392z", volume = "45" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ZHAapl06b, title = "Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:ZHAapl06b", id = "record", issn = "0003-6951", doi = "10.1063/1.2374676", volume = "89" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-105419764, title = "Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-105419764", id = "record", issn = "0276-7333", doi = "10.1021/om060657e", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DUAapl06, title = "Strong configurational dependence of elastic properties for a binary model metallic glass", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:DUAapl06", id = "record", issn = "0003-6951", doi = "10.1063/1.2360203", volume = "89" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ZHApnas06, title = "The ferroelectric and cubic phases in BaTiO\_3 ferroelectrics are also antiferroelectric", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:ZHApnas06", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0606612103", volume = "103", pmcid = "PMC1595414" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-150659069, title = "Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4'-di-tert-butyl-2,2-Bipyridine Complex", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-150659069", id = "record", issn = "0276-7333", doi = "10.1021/om060410h", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-083755646, title = "Continuous Self-Avoiding Walk with Application to the Description of Polymer Chains", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-083755646", id = "record", issn = "1520-6106", doi = "10.1021/jp064374b", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:VAIjbc06, title = "Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation", journal = "Journal of Biological Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:VAIjbc06", id = "record", issn = "0021-9258", doi = "10.1074/jbc.M601389200", volume = "281" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150408-095647687, title = "Sulfation patterns of glycosaminoglycans encode molecular recognition and activity", journal = "Nature Chemical Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150408-095647687", id = "record", issn = "1552-4450", doi = "10.1038/nchembio810", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170609-074403703, title = "Exploring the Molecular Mechanism for Color Distinction in Humans", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170609-074403703", id = "record", issn = "1520-6106", doi = "10.1021/jp057144q", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-102845785, title = "Quantum Mechanics Calculations of the Thermodynamically Controlled Coverage and Structure of Alkyl Monolayers on Si(111) Surfaces", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-102845785", id = "record", issn = "1520-6106", doi = "10.1021/jp060640+", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-152745040, title = "Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances", journal = "Industrial \& Engineering Chemistry Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-152745040", id = "record", issn = "0888-5885", doi = "10.1021/ie050352k", volume = "45" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-144735702, title = "Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-144735702", id = "record", issn = "0002-7863", doi = "10.1021/ja060915z", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-144146740, title = "Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-144146740", id = "record", issn = "0002-7863", doi = "10.1021/ja062417w", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110601-142550273, title = "Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO\_x", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110601-142550273", id = "record", issn = "1022-5528", doi = "10.1007/s11244-006-0074-x", volume = "38" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170607-112622412, title = "Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170607-112622412", id = "record", issn = "1089-5639", doi = "10.1021/jp055944v", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIMprb06, title = "First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIMprb06", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.73.235419", volume = "73" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-144735227, title = "Carboxylic Solvents and O-Donor Ligand Effects on CH Activation by Pt(II)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-144735227", id = "record", issn = "0002-7863", doi = "10.1021/ja060973k", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110225-091425462, title = "Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons", journal = "Journal of Molecular Catalysis A: Chemical", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110225-091425462", id = "record", issn = "1381-1169", doi = "10.1016/j.molcata.2006.02.035", volume = "251" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170421-090431545, title = {Reply to the Comment on "Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances"}, journal = "Industrial \& Engineering Chemistry Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170421-090431545", id = "record", issn = "0888-5885", doi = "10.1021/ie060279d", volume = "45" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110711-100506607, title = "Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations", journal = "Protein Engineering, Design and Selection", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110711-100506607", id = "record", issn = "1741-0126", doi = "10.1093/protein/gzl001", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170607-140601075, title = "Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH\_3 Surface", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170607-140601075", id = "record", issn = "1520-6106", doi = "10.1021/jp056796b", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170606-101751463, title = "Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170606-101751463", id = "record", issn = "1520-6106", doi = "10.1021/jp055473c", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170515-152351493, title = "Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170515-152351493", id = "record", issn = "1520-6106", doi = "10.1021/jp056685c", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIMapl06.896, title = "Possible performance improvement in [2]catenane molecular electronic switches", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIMapl06.896", id = "record", issn = "0003-6951", doi = "10.1063/1.2195087", volume = "88" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170314-153218668, title = "Secondary Organic Aerosol Formation by Heterogeneous Reactions of Aldehydes and Ketones: A Quantum Mechanical Study", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170314-153218668", id = "record", issn = "0013-936X", doi = "10.1021/es0519785", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-133830648, title = "Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-133830648", id = "record", issn = "0002-7863", doi = "10.1021/ja055408g", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SPIpnas06, title = "Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:SPIpnas06", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0511329103", volume = "103", pmcid = "PMC1458764" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-150701455, title = "Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Olefins", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-150701455", id = "record", issn = "0276-7333", doi = "10.1021/om050890x", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170427-082648149, title = "Inaccessibility of β-Hydride Elimination from −OH Functional Groups in Wacker-Type Oxidation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170427-082648149", id = "record", issn = "0002-7863", doi = "10.1021/ja0533139", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BUEprl06, title = "Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:BUEprl06", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.96.095505", volume = "96" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170711-133901699, title = "Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170711-133901699", id = "record", issn = "1520-6106", doi = "10.1021/jp0561064", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190226-161805256, title = "Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution", journal = "Biophysical Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190226-161805256", id = "record", issn = "0006-3495", doi = "10.1529/biophysj.105.064733", volume = "90", pmcid = "PMC1367300" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151207-113329093, title = "Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151207-113329093", id = "record", issn = "1549-9618", doi = "10.1021/ct050141x", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110427-081423662, title = "Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes", journal = "Molecular Simulation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110427-081423662", id = "record", issn = "0892-7022", doi = "10.1080/08927020600599709", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170711-103429943, title = "Alkylation of Phenol: A Mechanistic View", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170711-103429943", id = "record", issn = "1089-5639", doi = "10.1021/jp0560213", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SHIapl06, title = "Ni-dispersed fullerenes: Hydrogen storage and desorption properties", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:SHIapl06", id = "record", issn = "0003-6951", doi = "10.1063/1.2168775", volume = "88" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160920-130025350, title = "Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces", journal = "Langmuir", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160920-130025350", id = "record", issn = "0743-7463", doi = "10.1021/la052029s", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-072218828, title = "An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-072218828", id = "record", issn = "0002-7863", doi = "10.1021/ja0431298", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HANapl05, title = "Nanopores of carbon nanotubes as practical hydrogen storage media", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:HANapl05", id = "record", issn = "0003-6951", doi = "10.1063/1.2133928", volume = "87" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-150701014, title = "Hydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-150701014", id = "record", issn = "0276-7333", doi = "10.1021/om050614i", volume = "24" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-102144211, title = "Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-102144211", id = "record", issn = "0002-7863", doi = "10.1021/ja0531531", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-132741288, title = "Enhancing 2-Iodoxybenzoic Acid Reactivity by Exploiting a Hypervalent Twist", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-132741288", id = "record", issn = "0002-7863", doi = "10.1021/ja054446x", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170421-080554867, title = "CH Activation with an O-Donor Iridium−Methoxo Complex", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170421-080554867", id = "record", issn = "0002-7863", doi = "10.1021/ja051497l", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150930-125952115, title = "Intramolecular Hydrogen Bonding in Disubstituted Ethanes: General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of Succinamate Monoanion", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150930-125952115", id = "record", issn = "1089-5639", doi = "10.1021/jp052953v", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150930-125952403, title = "Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH···O-and OH···O-Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate (succinamate) and Monohydrogen 1,4-Butanoate (monohydrogen succinate) Anions", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150930-125952403", id = "record", issn = "1089-5639", doi = "10.1021/jp052925c", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200221-154418772, title = "Characterization of Nanoparticles and Colloids in Aquatic Systems 1. Small Angle Neutron Scattering Investigations of Suwannee River Fulvic Acid Aggregates in Aqueous Solutions", journal = "Journal of Nanoparticle Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200221-154418772", id = "record", issn = "1388-0764", doi = "10.1007/s11051-005-7524-4", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHIprb05, title = "Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHIprb05", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.72.134103", volume = "72" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-063814391, title = "Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-063814391", id = "record", issn = "0002-7863", doi = "10.1021/ja043094b", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05, title = "The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1999628", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b, title = "Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b", id = "record", issn = "0021-9606", doi = "10.1063/1.1999629", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KANapl05, title = "A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:KANapl05", id = "record", issn = "0003-6951", doi = "10.1063/1.2042632", volume = "87" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-142430312, title = "Influence of the Carbon Nanotube Probe Tilt Angle on the Effective Probe Stiffness and Image Quality in Tapping-Mode Atomic Force Microscopy", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-142430312", id = "record", issn = "1520-6106", doi = "10.1021/jp052758g", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:XUPjcp05, title = "Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:XUPjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1881052", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-133829737, title = "The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-133829737", id = "record", issn = "0002-7863", doi = "10.1021/ja051796a", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170421-071930774, title = "Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C−H Activation Studies with Benzene", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170421-071930774", id = "record", issn = "0002-7863", doi = "10.1021/ja051532o", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170512-133829985, title = "Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170512-133829985", id = "record", issn = "0002-7863", doi = "10.1021/ja052067y", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEprb05, title = "Mechanical properties of connected carbon nanorings via molecular dynamics simulation", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEprb05", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.72.085416", volume = "72" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MOLprl05, title = "Microscopic mechanism of water diffusion in glucose glasses", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:MOLprl05", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.95.045701", volume = "95" } @article{https://resolver.caltech.edu/CaltechAUTHORS:FELjcp05, title = "Aminomethanol water elimination: Theoretical examination", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:FELjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1935510", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb05, title = "Atomic simulations of kinetic friction and its velocity dependence at Al / Al and α-Al₂O₃ / α-Al₂O₃ interfaces", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb05", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.72.045406", volume = "72" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170303-105536454, title = "Linear Artificial Molecular Muscles", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170303-105536454", id = "record", issn = "0002-7863", doi = "10.1021/ja051088p", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIMjcp05, title = "Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIMjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1937391", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170308-142501877, title = "Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III) Organometallic Complex", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170308-142501877", id = "record", issn = "0276-7333", doi = "10.1021/om0501733", volume = "24" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170606-103827773, title = "Mechanisms of Single-Walled Carbon Nanotube Probe−Sample Multistability in Tapping Mode AFM Imaging", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170606-103827773", id = "record", issn = "1520-6106", doi = "10.1021/jp051363u", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DUAprb05, title = "Molecular dynamics study of the binary Cu\_(46)Zr\_(54) metallic glass motivated by experiments: Glass formation and atomic-level structure", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:DUAprb05", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.71.224208", volume = "71" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-143830130, title = "Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Fréchet Polyaryl Ethereal Dendrimer and Linear PTFE", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-143830130", id = "record", issn = "1520-6106", doi = "10.1021/jp050125w", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138, title = "Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138", id = "record", issn = "1089-5639", doi = "10.1021/jp051450m", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170421-081657383, title = "Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170421-081657383", id = "record", issn = "0002-7863", doi = "10.1021/ja050980t", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HANapl05a, title = "Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:HANapl05a", id = "record", issn = "0003-6951", doi = "10.1063/1.1929084", volume = "86" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170706-100640116, title = "Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Scales", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170706-100640116", id = "record", issn = "1520-6106", doi = "10.1021/jp0471958", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIMprl05, title = "First-principles study of the switching mechanism of [2]catenane molecular electronic devices", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIMprl05", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.94.156801", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-110832847, title = "Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-110832847", id = "record", issn = "0002-7863", doi = "10.1021/ja044762w", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170315-102857802, title = "Ligand-Field Excited States of Metal Hexacarbonyls", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170315-102857802", id = "record", issn = "0020-1669", doi = "10.1021/ic048215n", volume = "44" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170316-140332879, title = "Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous Solutions Using PAMAM Dendrimers with Ethylene Diamine Core and Terminal NH\_2 Groups", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170316-140332879", id = "record", issn = "0013-936X", doi = "10.1021/es048961r", volume = "39" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706597, title = "Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912-93", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706597", id = "record", issn = "0961-8368", doi = "10.1110/ps.041119705", volume = "14", pmcid = "PMC2279295" } @article{https://resolver.caltech.edu/CaltechAUTHORS:STRAapl05, title = "Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:STRAapl05", id = "record", issn = "0003-6951", doi = "10.1063/1.1862343", volume = "86" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170706-092833922, title = "ReaxFF\_(MgH) Reactive Force Field for Magnesium Hydride Systems", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170706-092833922", id = "record", issn = "1089-5639", doi = "10.1021/jp0460184", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-084322252, title = "Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-084322252", id = "record", issn = "0002-7863", doi = "10.1021/ja044530x", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170724-070314201, title = "Effect of Solvent and pH on the Structure of PAMAM Dendrimers", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170724-070314201", id = "record", issn = "0024-9297", doi = "10.1021/ma049168l", volume = "38" } @article{https://resolver.caltech.edu/CaltechAUTHORS:STRAjcp05, title = "Thermal decomposition of RDX from reactive molecular dynamics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:STRAjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1831277", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-092030767, title = "Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-092030767", id = "record", issn = "1089-5639", doi = "10.1021/jp046244d", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-143033911, title = "Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-143033911", id = "record", issn = "1520-6106", doi = "10.1021/jp047672m", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:FAGjcp05, title = "Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:FAGjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1814938", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp05, title = "An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1812257", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-115315852, title = "Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-115315852", id = "record", issn = "0002-7863", doi = "10.1021/ja046999y", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KANjcp04, title = "Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:KANjcp04", id = "record", issn = "0021-9606", doi = "10.1063/1.1795731", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GILprb04, title = "Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:GILprb04", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.70.224201", volume = "70" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170731-132443967, title = "A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170731-132443967", id = "record", issn = "1530-6984", doi = "10.1021/nl048663s", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-144024380, title = "Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-144024380", id = "record", issn = "1089-5639", doi = "10.1021/jp047502+", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-160700523, title = "Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-160700523", id = "record", issn = "1089-5639", doi = "10.1021/jp0372486", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MAInar04, title = "The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number", journal = "Nucleic Acids Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:MAInar04", id = "record", issn = "0305-1048", doi = "10.1093/nar/gkh931", volume = "32", pmcid = "PMC534617" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SOLnanotech04, title = "Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SOLnanotech04", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/15/11/004", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468, title = "Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468", id = "record", issn = "0002-7863", doi = "10.1021/ja036498x", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-130607331, title = "Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-130607331", id = "record", issn = "0002-7863", doi = "10.1021/ja036498x", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170509-110045294, title = "Assessment of Handy−Cohen Optimized Exchange Density Functional (OPTX)", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170509-110045294", id = "record", issn = "1089-5639", doi = "10.1021/jp047428v", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-072218354, title = "Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-072218354", id = "record", issn = "0002-7863", doi = "10.1021/ja0385437", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170409-074101946, title = "Selectivity and specificity of substrate binding in methionyl-tRNA synthetase", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170409-074101946", id = "record", issn = "0961-8368", doi = "10.1110/ps.04792204", volume = "13", pmcid = "PMC2286561" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-154841546, title = "Mechanistic Analysis of Hydroarylation Catalysts", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-154841546", id = "record", issn = "0002-7863", doi = "10.1021/ja048841j", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-090043354, title = "Influence of Elastic Deformation on Single-Wall Carbon Nanotube Atomic Force Microscopy Probe Resolution", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-090043354", id = "record", issn = "1520-6106", doi = "10.1021/jp047937x", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-141842180, title = "Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-141842180", id = "record", issn = "1089-5639", doi = "10.1021/jp048813n", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp04, title = "The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp04", id = "record", issn = "0021-9606", doi = "10.1063/1.1771632", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111013-095420851, title = "Predicted 3-D Structures for Mouse I7 and Rat I7 Olfactory Receptors and Comparison of Predicted Odor Recognition Profiles with Experiment", journal = "Chemical Senses", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111013-095420851", id = "record", issn = "0379-864X", doi = "10.1093/chemse/bjh063", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170315-155508293, title = "Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170315-155508293", id = "record", issn = "1520-6106", doi = "10.1021/jp048773n", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170724-090640790, title = "Structure of PAMAM Dendrimers: Generations 1 through 11", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170724-090640790", id = "record", issn = "0024-9297", doi = "10.1021/ma035629b", volume = "37" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170420-083648186, title = "Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170420-083648186", id = "record", issn = "0002-7863", doi = "10.1021/ja049920y", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SUHprb04, title = "Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:SUHprb04", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.70.064101", volume = "70" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170315-111555514, title = "Thermodynamic Properties of Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Molecular Dynamics: Dicarboxylic Acids", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170315-111555514", id = "record", issn = "0013-936X", doi = "10.1021/es0354216", volume = "38" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002, title = "Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002", id = "record", issn = "1520-6106", doi = "10.1021/jp037947i", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170215-152829202, title = "A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (−)-Sparteine−Pd^(II) Complexes", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170215-152829202", id = "record", issn = "0002-7863", doi = "10.1021/ja031911m", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606, title = "Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606", id = "record", issn = "1520-6106", doi = "10.1021/jp0495848", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-074719783, title = "Adsorption of Atomic H and O on the (111) Surface of Pt\_3Ni Alloys", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-074719783", id = "record", issn = "1520-6106", doi = "10.1021/jp049971h", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-114501336, title = "5-Formyluracil-Induced Perturbations of DNA Function", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-114501336", id = "record", issn = "0006-2960", doi = "10.1021/bi030247j", volume = "43" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20111013-073734976, title = "Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors", journal = "Chemical Senses", url = "https://resolver.caltech.edu/CaltechAUTHORS:20111013-073734976", id = "record", issn = "0379-864X", doi = "10.1093/chemse/bjh030", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170315-154452450, title = "Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170315-154452450", id = "record", issn = "1089-5639", doi = "10.1021/jp036680k", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706690, title = "First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin", journal = "Biophysical Journal", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706690", id = "record", issn = "0006-3495", doi = "10.1016/s0006-3495(04)74256-3", volume = "86", pmcid = "PMC1304048" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-065746632, title = "Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous Solutions", journal = "Langmuir", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-065746632", id = "record", issn = "0743-7463", doi = "10.1021/la036108k", volume = "20" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-084008185, title = "Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-084008185", id = "record", issn = "1089-5639", doi = "10.1021/jp035869t", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KALpnas04, title = "The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:KALpnas04", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0400100101", volume = "101", pmcid = "PMC374327" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944247, title = "Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944247", id = "record", issn = "1520-6106", doi = "10.1021/jp036842c", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:XUXpnas04, title = "The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:XUXpnas04", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0308730100", volume = "101", pmcid = "PMC374194" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141120-150243775, title = "Predicted 3D structure for the human β2 adrenergic receptor and its binding site for agonists and antagonists", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141120-150243775", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0308751101", volume = "101", pmcid = "PMC365690" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-145524618, title = "Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-145524618", id = "record", issn = "0002-7863", doi = "10.1021/ja038617e", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170705-092528499, title = "M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170705-092528499", id = "record", issn = "1520-6106", doi = "10.1021/jp0354752", volume = "108" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-130606747, title = "Mechanism of Ru(II)-Catalyzed Olefin Insertion and C−H Activation from Quantum Chemical Studies", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-130606747", id = "record", issn = "0002-7863", doi = "10.1021/ja038399p", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04, title = "Adhesion and nonwetting-wetting transition in the Al/alpha-Al\_2O\_3 interface", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.69.045423", volume = "69" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HEIprb04, title = "Ab initio calculations of the SrTiO3 (110) polar surface", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:HEIprb04", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.69.035408", volume = "69" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-095432581, title = "Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-095432581", id = "record", issn = "0002-7863", doi = "10.1021/ja034126i", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170216-074904738, title = "Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff−Cope Reaction", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170216-074904738", id = "record", issn = "0002-7863", doi = "10.1021/ja037716p", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-103945779, title = "HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases", journal = "Journal of Medicinal Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-103945779", id = "record", issn = "0022-2623", doi = "10.1021/jm030271v", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:LINjcp03, title = "The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:LINjcp03", id = "record", issn = "0021-9606", doi = "10.1063/1.1624057", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:WANprb03b, title = "Atomistic simulations of kinks in 1/2a<111> screw dislocations in bcc tantalum", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:WANprb03b", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.68.224101", volume = "68" } @article{https://resolver.caltech.edu/CaltechAUTHORS:LEEjcp03, title = "Criteria for formation of metallic glasses: The role of atomic size ratio", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:LEEjcp03", id = "record", issn = "0021-9606", doi = "10.1063/1.1615494", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170808-100937143, title = "First Principles Calculations of the pK\_a Values and Tautomers of Isoguanine and Xanthine", journal = "Chemical Research in Toxicology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170808-100937143", id = "record", issn = "0893-228X", doi = "10.1021/tx034068e", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03b, title = "Shouldering in B diffusion profiles in Si: Role of di-boron diffusion", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03b", id = "record", issn = "0003-6951", doi = "10.1063/1.1619219", volume = "83" } @article{https://resolver.caltech.edu/CaltechAUTHORS:LUOprb03, title = "Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:LUOprb03", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.68.134206", volume = "68" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170524-071408453, title = "Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170524-071408453", id = "record", issn = "1520-6106", doi = "10.1021/jp034607o", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120919-115917235, title = "A theoretical study of the conversion of gas phase methanediol to formaldehyde", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120919-115917235", id = "record", issn = "0021-9606", doi = "10.1063/1.1596392", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-110330755, title = "Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-110330755", id = "record", issn = "1520-6106", doi = "10.1021/jp030716r", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-163948276, title = "Sugar, water and free volume networks in concentrated sucrose solutions", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-163948276", id = "record", issn = "0009-2614", doi = "10.1016/S0009-2614(03)01170-9", volume = "377" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03a, title = "Catalytic role of boron atoms in self-interstitial clustering in Si", journal = "Applied Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03a", id = "record", issn = "0003-6951", doi = "10.1063/1.1596729", volume = "83" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191009-110326970, title = "Quantum Mechanical–Rapid Prototyping Applied to Methane Activation", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191009-110326970", id = "record", issn = "1022-5528", doi = "10.1023/a:1024872320512", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170721-152727949, title = "The Source of Helicity in Perfluorinated N-Alkanes", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170721-152727949", id = "record", issn = "0024-9297", doi = "10.1021/ma025645t", volume = "36" } @article{https://resolver.caltech.edu/CaltechAUTHORS:JANjcp03, title = "Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:JANjcp03", id = "record", issn = "0021-9606", doi = "10.1063/1.1580802", volume = "119" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190626-121728804, title = "Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190626-121728804", id = "record", issn = "0163-1829", doi = "10.1103/physrevb.68.014104", volume = "68" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200221-091322860, title = "Embedding method to simulate single atom adsorption: Cu on Cu(100)", journal = "European Physical Journal D", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200221-091322860", id = "record", issn = "1434-6060", doi = "10.1140/epjd/e2003-00169-6", volume = "24" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170630-130928587, title = "ReaxFF\_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170630-130928587", id = "record", issn = "1089-5639", doi = "10.1021/jp0276303", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170309-091139543, title = "Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170309-091139543", id = "record", issn = "0276-7333", doi = "10.1021/om0202165", volume = "22" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170426-072506824, title = "3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170426-072506824", id = "record", issn = "0013-936X", doi = "10.1021/es0259638", volume = "37" } @article{https://resolver.caltech.edu/CaltechAUTHORS:WANprb03, title = "Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:WANprb03", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.67.140101", volume = "67" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180823-075442841, title = "Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes", journal = "Journal of Molecular Biology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180823-075442841", id = "record", issn = "0022-2836", doi = "10.1016/S0022-2836(03)00147-5", volume = "327" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170724-065334087, title = "Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170724-065334087", id = "record", issn = "0024-9297", doi = "10.1021/ma025635s", volume = "36" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170519-142727313, title = "pK\_a Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170519-142727313", id = "record", issn = "1520-6106", doi = "10.1021/jp020774x", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CASpnas03, title = "Quantum-mechanical calculations of the stabilities of fluxional isomers of C\_4H\_7^+ in solution", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:CASpnas03", id = "record", issn = "0027-8424", doi = "10.1073/pnas.0136820100", volume = "100", pmcid = "PMC140868" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141121-133241067, title = "Peroxone chemistry: Formation of H\_2O\_3 and ring-(HO\_2)(HO\_3) from O\_3/H\_2O\_2", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141121-133241067", id = "record", issn = "0027-8424", doi = "10.1073/pnas.202596799", volume = "99", pmcid = "PMC137712" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170720-085954133, title = "Nylon 6 Crystal Structures, Folds, and Lamellae from Theory", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170720-085954133", id = "record", issn = "0024-9297", doi = "10.1021/ma020815n", volume = "35" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141120-095059378, title = "Prediction of structure and function of G protein-coupled receptors", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141120-095059378", id = "record", issn = "0027-8424", doi = "10.1073/pnas.122357199", volume = "99", pmcid = "PMC130510" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845, title = "The MSXX Force Field for the Barium Sulfate−Water Interface", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845", id = "record", issn = "1520-6106", doi = "10.1021/jp0133900", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141022-080304073, title = "Molecular dynamics modeling of stishovite", journal = "Earth and Planetary Science Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141022-080304073", id = "record", issn = "0012-821X", doi = "10.1016/S0012-821X(02)00749-5", volume = "202" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170509-161314947, title = "Computational Insights on the Challenges for Polymerizing Polar Monomers", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170509-161314947", id = "record", issn = "0002-7863", doi = "10.1021/ja0157705", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:QIYprb02, title = "Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:QIYprb02", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.66.085420", volume = "66" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151001-101403030, title = "An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151001-101403030", id = "record", issn = "0002-7863", doi = "10.1021/ja020535n", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170409-074336222, title = "First Principles Calculations of the Tautomers and pK\_a Values of 8-Oxoguanine: Implications for Mutagenicity and Repair", journal = "Chemical Research in Toxicology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170409-074336222", id = "record", issn = "0893-228X", doi = "10.1021/tx010146r", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-064836656, title = "Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-064836656", id = "record", issn = "0002-7863", doi = "10.1021/ja0260061", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170619-065026061, title = "Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170619-065026061", id = "record", issn = "1520-6106", doi = "10.1021/jp0208081", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141124-133350326, title = "Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141124-133350326", id = "record", issn = "0027-8424", doi = "10.1073/pnas.052150499", volume = "99", pmcid = "PMC124445" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151001-101403571, title = "An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and Its Salts", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151001-101403571", id = "record", issn = "0002-7863", doi = "10.1021/ja012016a", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:PERprb02, title = "Ab initio evidence for the formation of impurity d\_(3z^2-r^2) holes in doped La\_(2-x)Sr\_xCuO\_4", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:PERprb02", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.65.144501", volume = "65" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141121-131643112, title = "The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141121-131643112", id = "record", issn = "0027-8424", doi = "10.1073/pnas.052710099", volume = "99", pmcid = "PMC122531" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141120-095436298, title = "Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141120-095436298", id = "record", issn = "0027-8424", doi = "10.1073/pnas.052709399", volume = "99", pmcid = "PMC122400" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-143126703, title = "Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-143126703", id = "record", issn = "1520-6106", doi = "10.1021/jp0128933", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170725-101405516, title = "Stability and Thermodynamics of the PtCl\_2 Type Catalyst for Activating Methane to Methanol: A Computational Study", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170725-101405516", id = "record", issn = "0276-7333", doi = "10.1021/om0101691", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170404-110735088, title = "Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170404-110735088", id = "record", issn = "1520-6106", doi = "10.1021/jp010567h", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-135118078, title = "ReaxFF: A Reactive Force Field for Hydrocarbons", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-135118078", id = "record", issn = "1089-5639", doi = "10.1021/jp004368u", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141118-125124794, title = "Antibody Catalysis of the Oxidation of Water", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141118-125124794", id = "record", issn = "0036-8075", doi = "10.1126/science.1062722", volume = "293" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-105615482, title = "Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-105615482", id = "record", issn = "1089-5639", doi = "10.1021/jp004094a", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170424-145553079, title = "Chelators for Radioimmunotherapy: I. NMR and Ab Initio Calculation Studies on 1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-Tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr)", journal = "Inorganic Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170424-145553079", id = "record", issn = "0020-1669", doi = "10.1021/ic0010297", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01, title = "Melting and crystallization in Ni nanoclusters: The mesoscale regime", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01", id = "record", issn = "0021-9606", doi = "10.1063/1.1373664", volume = "115" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-150859177, title = "Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-150859177", id = "record", issn = "1022-5528", doi = "10.1023/A:1016631100417", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153, title = "The MS-Q Force Field for Clay Minerals: Application to Oil Production", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153", id = "record", issn = "1520-6106", doi = "10.1021/jp002570r", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190924-113950309, title = "Viscosities of liquid metal alloys from nonequilibrium molecular dynamics", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190924-113950309", id = "record", issn = "0928-1045", doi = "10.1023/a:1020050901614", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171212-152625957, title = "A multiscale approach for modeling crystalline solids", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171212-152625957", id = "record", issn = "0928-1045", doi = "10.1023/A:1020012431230", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190816-144341444, title = "Molecular dynamics simulations to compute the bulk response of amorphous PMMA", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190816-144341444", id = "record", issn = "0928-1045", doi = "10.1023/a:1020042716635", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200210-155837667, title = "A detailed model for the decomposition of nitramines: RDX and HMX", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200210-155837667", id = "record", issn = "0928-1045", doi = "10.1023/a:1020074113000", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190626-153654888, title = "Accurate calculations of the Peierls stress in small periodic cells", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190626-153654888", id = "record", issn = "0928-1045", doi = "10.1023/a:1020001527113", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200205-081817608, title = "Crack propagation in a Tantalum nano-slab", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200205-081817608", id = "record", issn = "0928-1045", doi = "10.1023/a:1020046914392", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200130-075000932, title = "Kinks in the a/2〈111〉screw dislocation in Ta", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200130-075000932", id = "record", issn = "0928-1045", doi = "10.1023/a:1020038515726", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190816-144341353, title = "MPiSIM: Massively parallel simulation tool for metallic system", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190816-144341353", id = "record", issn = "0928-1045", doi = "10.1023/a:1020030329839", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190930-110456574, title = "Ab-initio studies of pressure induced phase transitions in BaO", journal = "Journal of Computer-Aided Materials Design", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190930-110456574", id = "record", issn = "0928-1045", doi = "10.1023/a:1020085006640", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190626-121728673, title = "Antiferromagnetic band structure of La\_2CuO\_4: Becke-3–Lee-Yang-Parr calculations", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190626-121728673", id = "record", issn = "0163-1829", doi = "10.1103/physrevb.63.144510", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170203-140332613, title = "Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities", journal = "Chemical Reviews", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170203-140332613", id = "record", issn = "0009-2665", doi = "10.1021/cr000018s", volume = "101" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150122-091952579, title = "Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150122-091952579", id = "record", issn = "0006-2960", doi = "10.1021/bi0022588", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170519-142728041, title = "Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170519-142728041", id = "record", issn = "1089-5639", doi = "10.1021/jp0026181", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:STRAprb01b, title = {Reply to "Comment on 'Phase diagram of MgO from density-functional theory and molecular-dynamics simulations'"}, journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:STRAprb01b", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.63.096102", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:STRAprb01a, title = "Critical behavior in spallation failure of metals", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:STRAprb01a", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.63.060103", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170720-070311835, title = "First Principles Calculation of pK\_a Values for 5-Substituted Uracils", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170720-070311835", id = "record", issn = "1089-5639", doi = "10.1021/jp994432b", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00.823, title = "Thermal conductivity of diamond and related materials from molecular dynamics simulations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00.823", id = "record", issn = "0021-9606", doi = "10.1063/1.1310223", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170405-115549992, title = "Chemistry in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170405-115549992", id = "record", issn = "0002-7863", doi = "10.1021/ja0009875", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141121-143114886, title = "Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141121-143114886", id = "record", issn = "0027-8424", doi = "10.1073/pnas.97.20.10712", volume = "97", pmcid = "PMC27088" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-092709415, title = "Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-092709415", id = "record", issn = "1520-6106", doi = "10.1021/jp0001743", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEnano00, title = "Thermal conductivity of carbon nanotubes", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEnano00", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/11/2/305", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CAGnano00, title = "Molecular modelling of dendrimers for nanoscale applications", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:CAGnano00", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/11/2/307", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HUAnano00, title = "QM(DFT) and MD studies on formation mechanisms of C\_(60) fullerenes", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:HUAnano00", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/11/2/308", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170808-103601650, title = "Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water", journal = "Chemical Research in Toxicology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170808-103601650", id = "record", issn = "0893-228X", doi = "10.1021/tx990209u", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170720-070312192, title = "Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170720-070312192", id = "record", issn = "1089-5639", doi = "10.1021/jp9908146", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-134437924, title = "The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-134437924", id = "record", issn = "1089-5639", doi = "10.1021/jp9936953", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601, title = "Solvent Effects on the Secondary Structures of Proteins", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601", id = "record", issn = "1089-5639", doi = "10.1021/jp9911189", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-080126858, title = "Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-080126858", id = "record", issn = "1089-5639", doi = "10.1021/jp991985d", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170719-083154303, title = "The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170719-083154303", id = "record", issn = "1089-5639", doi = "10.1021/jp990817i", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-170343223, title = "Critical Points and Random Events That Shaped the Early Career of William A. Goddard III", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-170343223", id = "record", issn = "1089-5639", doi = "10.1021/jp000181r", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170519-142630122, title = "Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170519-142630122", id = "record", issn = "1089-5639", doi = "10.1021/jp9942320", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170516-131731084, title = "Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH\_(n-m)(CH\_3)\_m with n = 1, 2, 3 and m ≤ n on Pt, Ir, Os, Pd, Rh, and Ru", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170516-131731084", id = "record", issn = "0002-7863", doi = "10.1021/ja993336l", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180717-150515004, title = "A virtual test facility for simulating the dynamic response of materials", journal = "Computing in Science \& Engineering", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180717-150515004", id = "record", issn = "1521-9615", doi = "10.1109/5992.825748", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180413-135159498, title = "Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180413-135159498", id = "record", issn = "0002-7863", doi = "10.1021/ja9844074", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:STRAprb99, title = "Phase diagram of MgO from density-functional theory and molecular-dynamics simulations", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:STRAprb99", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.60.15084", volume = "60" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230412-312051000.6, title = "Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230412-312051000.6", id = "record", issn = "1520-6106", doi = "10.1021/jp992257t", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEnano99, title = "Studies of fullerenes and carbon nanotubes by an extended bond order potential", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEnano99", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/10/3/307", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CAGnano99, title = "Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:CAGnano99", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/10/3/310", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230412-312058000.7, title = "Tunneling Mechanism Implications from an STM Study of H₃C(CH₂)₁₅HC=C=CH(CH₂)₁₅CH₃ on Graphite and C₁₄H₂₉OH on MoS₂", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230412-312058000.7", id = "record", issn = "1520-6106", doi = "10.1021/jp991463y", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160823-093536856, title = "Conformations and Barriers of Haloethyl Radicals (CH\_2XCH\_2, X = F, Cl, Br, I): Ab Initio Studies", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160823-093536856", id = "record", issn = "1089-5639", doi = "10.1021/jp990867n", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:IKEprl99, title = "Strain Rate Induced Amorphization in Metallic Nanowires", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:IKEprl99", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.82.2900", volume = "82" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141125-144835029, title = "The topomer-sampling model of protein folding", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141125-144835029", id = "record", issn = "0027-8424", doi = "10.1073/pnas.96.6.2596", volume = "96", pmcid = "PMC15813" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180320-145253228, title = "Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions", journal = "Environmental Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180320-145253228", id = "record", issn = "0013-936X", doi = "10.1021/es980521a", volume = "33" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-171509848, title = "Computational Materials Chemistry at the Nanoscale", journal = "Journal of Nanoparticle Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-171509848", id = "record", issn = "1388-0764", doi = "10.1023/A:1010009630519", volume = "1" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DEMprl99, title = "Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:DEMprl99", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.82.1708", volume = "82" } @article{https://resolver.caltech.edu/CaltechAUTHORS:QIYprb99, title = "Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:QIYprb99", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.59.3527", volume = "59" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180522-151358898, title = "Chemisorption of Organics on Platinum. 2. Chemisorption of C\_2H\_x and CH\_x on Pt(111)", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180522-151358898", id = "record", issn = "1520-6106", doi = "10.1021/jp982527s", volume = "102" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190227-084325988, title = "Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190227-084325988", id = "record", issn = "0961-8368", doi = "10.1002/pro.5560071107", volume = "7", pmcid = "PMC2143858" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CAGnanotech98, title = "Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:CAGnanotech98", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/9/3/002", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GAOnanotech98, title = "Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:GAOnanotech98", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/9/3/007", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151001-101405448, title = "Conformational Equilibria of β-Alanine and Related Compounds as Studied by NMR Spectroscopy", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20151001-101405448", id = "record", issn = "0002-7863", doi = "10.1021/ja974311u", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GAOprl98, title = "Position of K atoms in doped single-walled carbon nanotube crystals", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:GAOprl98", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.80.5556", volume = "80" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180517-143013980, title = "Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180517-143013980", id = "record", issn = "0002-7863", doi = "10.1021/ja972282h", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141126-100859547, title = "The role of enzyme distortion in the single displacement mechanism of family 19 chitinases", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141126-100859547", id = "record", issn = "0027-8424", doi = "10.1073/pnas.95.8.4276", volume = "95", pmcid = "PMC22479" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180719-165505470, title = "Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180719-165505470", id = "record", issn = "1089-5639", doi = "10.1021/jp9728161", volume = "102" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170808-153803474, title = "Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors", journal = "Journal of Physical Chemistry A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170808-153803474", id = "record", issn = "1089-5639", doi = "10.1021/jp9716546", volume = "101" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-141156787, title = "Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-141156787", id = "record", issn = "1520-6106", doi = "10.1021/jp9701808", volume = "101" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150422-091143996, title = "Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite:  A Systematic Functional Group Approach", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150422-091143996", id = "record", issn = "1520-6106", doi = "10.1021/jp9701799", volume = "101" } @article{https://resolver.caltech.edu/CaltechAUTHORS:HUAprb97, title = "Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:HUAprb97", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.55.16103", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a, title = "The hindered rotor density-of-states interpolation function", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a", id = "record", issn = "0021-9606", doi = "10.1063/1.473664", volume = "106" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141202-110010303, title = "The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141202-110010303", id = "record", issn = "0027-8424", doi = "10.1073/pnas.94.6.2466", volume = "94", pmcid = "PMC20111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150805-115450928, title = "Influences of binding transitions on the homogeneous nucleation of mercury", journal = "Nanostructured Materials", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150805-115450928", id = "record", issn = "0965-9773", doi = "10.1016/S0965-9773(97)00018-4", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180719-161618054, title = "Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines", journal = "Langmuir", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180719-161618054", id = "record", issn = "0743-7463", doi = "10.1021/la960646y", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230418-318331000.2, title = "Thermodynamic properties and homogeneous nucleation rates for surface‐melted physical clusters", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230418-318331000.2", id = "record", issn = "0021-9606", doi = "10.1063/1.473002", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp96, title = "Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp96", id = "record", issn = "0021-9606", doi = "10.1063/1.473002", volume = "105" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-142734765, title = "Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-142734765", id = "record", issn = "0022-3654", doi = "10.1021/jp960649j", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160607-114130563, title = "Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160607-114130563", id = "record", issn = "0022-3654", doi = "10.1021/jp952935l", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-145322871, title = "Constant Temperature Constrained Molecular Dynamics:  The Newton−Euler Inverse Mass Operator Method", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-145322871", id = "record", issn = "0022-3654", doi = "10.1021/jp953043o", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-133818781, title = "Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-133818781", id = "record", issn = "0002-7863", doi = "10.1021/ja950653t", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KIAprl96, title = "Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:KIAprl96", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.76.2515", volume = "76" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-151621252, title = "Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-151621252", id = "record", issn = "0022-3654", doi = "10.1021/jp952636w", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DASjcp96, title = "The Hessian biased singular value decomposition method for optimization and analysis of force fields", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:DASjcp96", id = "record", issn = "0021-9606", doi = "10.1063/1.471112", volume = "104" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEprb96, title = "Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEprb96", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.53.1377", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190227-091746936, title = "Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190227-091746936", id = "record", issn = "0961-8368", doi = "10.1002/pro.5560041007", volume = "4", pmcid = "PMC2142998" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180313-102505179, title = "Polarization Effects in the AgBr Interaction Potential", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180313-102505179", id = "record", issn = "0022-3654", doi = "10.1021/j100039a021", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEjvstb95a, title = "First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory", journal = "Journal of Vacuum Science and Technology B", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEjvstb95a", id = "record", issn = "1071-1023", doi = "10.1116/1.587883", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170320-154548487, title = "Stabilizing the Boat Conformation of Cyclohexane Rings", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170320-154548487", id = "record", issn = "0002-7863", doi = "10.1021/ja00129a017", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180515-090903798, title = "Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180515-090903798", id = "record", issn = "0002-7863", doi = "10.1021/ja00128a017", volume = "117" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706779, title = "De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706779", id = "record", issn = "0961-8368", doi = "10.1002/pro.5560040618", volume = "4", pmcid = "PMC2143148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706863, title = "Building proteins from C\_α coordinates using the dihedral probability grid Monte Carlo method", journal = "Protein Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190301-092706863", id = "record", issn = "0961-8368", doi = "10.1002/pro.5560040619", volume = "4", pmcid = "PMC2143137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-155048927, title = "Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio)", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-155048927", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(95)00267-8", volume = "237" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180525-113849310, title = "Experimental and Theoretical Studies of Co(CH\_4)\_x^+ with x = 1-4", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180525-113849310", id = "record", issn = "0022-3654", doi = "10.1021/j100017a013", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp95, title = "Free energy and surface tension of arbitrarily large Mackay icosahedral clusters", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp95", id = "record", issn = "0021-9606", doi = "10.1063/1.469204", volume = "102" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180313-103941664, title = "Rule-Based Trial Wave Functions for Generalized Valence Bond Theory", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180313-103941664", id = "record", issn = "0022-3654", doi = "10.1021/j100102a012", volume = "98" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180601-162014951, title = "Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET)", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180601-162014951", id = "record", issn = "0022-3654", doi = "10.1021/j100090a011", volume = "98" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-170901394, title = "Pseudospectral contracted configuration interaction from a generalized valence bond reference", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-170901394", id = "record", issn = "0021-9606", doi = "10.1063/1.467611", volume = "101" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180316-092924343, title = "Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180316-092924343", id = "record", issn = "0022-3654", doi = "10.1021/j100077a030", volume = "98" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180530-134833549, title = "Trends in Sc^+-Alkyl Bond Strengths", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180530-134833549", id = "record", issn = "0002-7863", doi = "10.1021/ja00090a067", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180521-131822964, title = "Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions", journal = "Organometallics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180521-131822964", id = "record", issn = "0276-7333", doi = "10.1021/om00017a050", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180209-140133587, title = "Contributions of the Thymine Methyl Group to the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative Free Energies of Solvation of Thymine and Uracil", journal = "Biochemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180209-140133587", id = "record", issn = "0006-2960", doi = "10.1021/bi00176a038", volume = "33" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180529-145628341, title = "Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180529-145628341", id = "record", issn = "0002-7863", doi = "10.1021/ja00083a037", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141208-150229740, title = "Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141208-150229740", id = "record", issn = "0027-8424", doi = "10.1073/pnas.90.21.9959", volume = "90", pmcid = "PMC47692" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141216-131929728, title = "Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141216-131929728", id = "record", issn = "0027-8424", doi = "10.1073/pnas.90.11.4892", volume = "90", pmcid = "PMC46619" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160105-100151234, title = "Phenomenological many‐body potentials from the interstitial electron model. I. Dynamic properties of metals", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160105-100151234", id = "record", issn = "0021-9606", doi = "10.1063/1.464553", volume = "98" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120914-115237350, title = "Hydrogen bonding in the benzene–ammonia dimer", journal = "Nature", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120914-115237350", id = "record", issn = "0028-0836", doi = "10.1038/362735a0", volume = "632" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141216-104044874, title = "Mechanism of superconductivity in K\_3C\_(60)", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141216-104044874", id = "record", issn = "0027-8424", doi = "10.1073/pnas.90.4.1350", volume = "90", pmcid = "PMC45870" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DINprb93, title = "Spin and charge dynamics in a one-dimensional two-band Hubbard model", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:DINprb93", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.47.1149", volume = "47" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-124253609, title = "Force fields, structures, and properties of poly(vinylidene fluoride) crystals", journal = "Macromolecules", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-124253609", id = "record", issn = "0024-9297", doi = "10.1021/ma00052a031", volume = "25" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20141216-142043196, title = "Protein stitchery: Design of a protein for selective binding to a specific DNA sequence", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:20141216-142043196", id = "record", issn = "0027-8424", doi = "10.1073/pnas.89.19.9094", volume = "89", pmcid = "PMC50071" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120911-151915325, title = "Benzene Forms Hydrogen Bonds with Water", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120911-151915325", id = "record", issn = "0036-8075", doi = "10.1126/science.257.5072.942", volume = "257" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171122-111333892, title = "Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, F, Cl, Br, I, SiH\_3)", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171122-111333892", id = "record", issn = "0002-7863", doi = "10.1021/ja00027a006", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MUSnanotech91, title = "Theoretical studies of a hydrogen abstraction tool for nanotechnology", journal = "Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:MUSnanotech91", id = "record", issn = "0957-4484", doi = "10.1088/0957-4484/2/4/004", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150413-132638388, title = "Prediction of fullerene packing in C\_(60) and C\_(70) crystals", journal = "Nature", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150413-132638388", id = "record", issn = "0028-0836", doi = "10.1038/351464a0", volume = "351" } @article{https://resolver.caltech.edu/CaltechAUTHORS:YOUjvstb91b, title = "Scanning tunneling microscopy of DNA: Atom-resolved imaging, general observations and possible contrast mechanism", journal = "Journal of Vacuum Science and Technology B", url = "https://resolver.caltech.edu/CaltechAUTHORS:YOUjvstb91b", id = "record", issn = "1071-1023", doi = "10.1116/1.585226", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120418-154021664, title = "Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides", journal = "Journal of Vacuum Science and Technology B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120418-154021664", id = "record", issn = "1071-1023", doi = "10.1116/1.585591", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20110620-160435314, title = "DREIDING: A generic force field for molecular simulations", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20110620-160435314", id = "record", issn = "0022-3654", doi = "10.1021/j100389a010", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180315-104849048, title = "Valence-Bond Concepts in Transition Metals: Metal Hydride Diatomic Cations", journal = "Accounts of Chemical Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180315-104849048", id = "record", issn = "0001-4842", doi = "10.1021/ar00179a007", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120509-153420260, title = "Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120509-153420260", id = "record", issn = "0021-9606", doi = "10.1063/1.458636", volume = "93" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-113134404, title = "Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes", journal = "Journal of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180801-113134404", id = "record", issn = "0022-3654", doi = "10.1021/j100381a010", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180705-131222313, title = "Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter", journal = "Angewandte Chemie International Edition in English", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180705-131222313", id = "record", issn = "0570-0833", doi = "10.1002/anie.199001381", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:PLApnas89, title = "Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:PLApnas89", id = "record", issn = "0027-8424", volume = "86", pmcid = "PMC298598" } @article{https://resolver.caltech.edu/CaltechAUTHORS:LIMprb89, title = "Interstitial-electron model for lattice dynamics in fcc metals", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:LIMprb89", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.40.12155", volume = "40" } @article{https://resolver.caltech.edu/CaltechAUTHORS:DASjcp89, title = "Hessian-biased force fields from combining theory and experiment", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:DASjcp89", id = "record", issn = "0021-9606", doi = "10.1063/1.456250", volume = "90" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CHEpnas89, title = "Superconducting Properties of Copper Oxide High-Temperature Superconductors", journal = "Proceedings of the National Academy of Sciences of the United States of America", url = "https://resolver.caltech.edu/CaltechAUTHORS:CHEpnas89", id = "record", issn = "0027-8424", doi = "10.1073/pnas.86.10.3447", volume = "86", pmcid = "PMC287153" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161219-110549551, title = "Response: Magnon-Exchange Pairing and Superconductivity", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161219-110549551", id = "record", issn = "0036-8075", doi = "10.1126/science.243.4890.547-a", volume = "243" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150206-142906876, title = "Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150206-142906876", id = "record", issn = "0036-8075", doi = "10.1126/science.239.4842.896", volume = "239" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161219-095811147, title = "The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161219-095811147", id = "record", issn = "0036-8075", doi = "10.1126/science.239.4842.899", volume = "239" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140722-112129311, title = "Chemisorbed Intermediates on Metal and Semiconductor Surfaces", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140722-112129311", id = "record", issn = "0065-7727", volume = "194" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140722-104733082, title = "Theoretical Calculations of Silicon (100) Surface Reconstruction", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140722-104733082", id = "record", issn = "0065-7727", volume = "192" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20140722-105203737, title = "Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond", journal = "Abstracts of Papers of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20140722-105203737", id = "record", issn = "0065-7727", volume = "192" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180731-152042927, title = "Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180731-152042927", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(86)80064-1", volume = "123" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-080723854, title = "New concepts of metallic bonding based on valence-bond ideas", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180801-080723854", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.55.2563", volume = "55" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150209-104133907, title = "Experiment and Theory", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150209-104133907", id = "record", issn = "0036-8075", doi = "10.1126/science.228.4696.130-b", volume = "228" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20150107-140645791, title = "Theoretical Chemistry Comes Alive: Full Partner with Experiment", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20150107-140645791", id = "record", issn = "0036-8075", doi = "10.1126/science.227.4689.917", volume = "227" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDjvst84, title = "Classical stochastic diffusion theory for thermal desorption from solid surfaces", journal = "Journal of Vacuum Science and Technology B", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDjvst84", id = "record", issn = "1071-1023", doi = "10.1116/1.582837", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82b, title = "Electronic correlation and the Si(100) surface: Buckling versus nonbuckling", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82b", id = "record", issn = "0022-5355", doi = "10.1116/1.571778", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82a, title = "Mott insulator model of the Si(111)–(2×1) surface", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82a", id = "record", issn = "0022-5355", doi = "10.1116/1.571806", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82c, title = "Summary Abstract: Mott insulator model of the Si(111)-(2×1) surface", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDjvst82c", id = "record", issn = "0022-5355", doi = "10.1116/1.571772", volume = "21" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDprb81, title = "Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDprb81", id = "record", issn = "0163-1829", doi = "10.1103/PhysRevB.24.6135", volume = "24" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81b, title = "Core to surface excitations on GaAs(110)", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81b", id = "record", issn = "0022-5355", doi = "10.1116/1.571064", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81a, title = "Geometry of the abrupt (110) Ge/GaAs interface", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81a", id = "record", issn = "0022-5355", doi = "10.1116/1.571124", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:REDjvst81a, title = "Oxidation of silicon surfaces", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:REDjvst81a", id = "record", issn = "0022-5355", doi = "10.1116/1.571046", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-010933106, title = "The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations", journal = "Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230328-010933106", id = "record", issn = "0301-0104", doi = "10.1016/0301-0104(80)85117-2", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-002901402, title = "The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations", journal = "Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230328-002901402", id = "record", issn = "0301-0104", doi = "10.1016/0301-0104(80)85116-0", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-101847885, title = "Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl\_2", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180801-101847885", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.22.2767", volume = "22" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80a, title = "Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80a", id = "record", issn = "0022-5355", doi = "10.1116/1.570652", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80b, title = "Chemisorption of Al and Ga on the GaAs (110) surface", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80b", id = "record", issn = "0022-5355", doi = "10.1116/1.570607", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BARjvst80, title = "Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:BARjvst80", id = "record", issn = "0022-5355", doi = "10.1116/1.570462", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:BARjvst79, title = "Reconstruction and oxidation of the GaAs(110) surface", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:BARjvst79", id = "record", issn = "0022-5355", doi = "10.1116/1.570186", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120725-155350864, title = "Study of surfaces and interfaces using quantum chemistry techniques", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120725-155350864", id = "record", issn = "0022-5355", doi = "10.1116/1.570148", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:UPTjvst79, title = "Theoretical studies of nickel clusters and chemisorption of hydrogen", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:UPTjvst79", id = "record", issn = "0022-5355", doi = "10.1116/1.570031", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-256274000.3, title = "Mechanisms of gas-phase and liquid-phase ozonolysis", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-256274000.3", id = "record", issn = "0002-7863", doi = "10.1021/ja00491a010", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120730-091141533, title = "The Description of Chemical Bonding From AB Initio Calculations", journal = "Annual Review of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120730-091141533", id = "record", issn = "0066-426X", doi = "10.1146/annurev.pc.29.100178.002051", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220317-153638277, title = "Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220317-153638277", id = "record", issn = "0002-7863", doi = "10.1021/ja00486a015", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120727-154434637, title = "Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120727-154434637", id = "record", issn = "0022-5355", doi = "10.1116/1.569753", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-256268000.2, title = "Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions", journal = "Tetrahedron Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-256268000.2", id = "record", issn = "0040-4039", doi = "10.1016/s0040-4039(01)85384-3", volume = "19" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230607-255065000.1, title = "Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230607-255065000.1", id = "record", issn = "0002-7863", doi = "10.1021/ja00455a061", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220317-154956914, title = "Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220317-154956914", id = "record", issn = "0002-7863", doi = "10.1021/ja00452a055", volume = "99" } @article{https://resolver.caltech.edu/CaltechAUTHORS:OLApnas77, title = "Molecular Description of Dioxygen Bonding in Hemoglobin", journal = "Proceedings of the National Academy of Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:OLApnas77", id = "record", issn = "0027-8424", doi = "10.1073/pnas.74.4.1315", volume = "74", pmcid = "PMC430737" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230328-012431429, title = "Ab initio theoretical studies of the Rydberg states of formaldehyde", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230328-012431429", id = "record", issn = "0002-7863", doi = "10.1021/ja00445a003", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689, title = "Methanation of CO over Ni catalyst: A theoretical study", journal = "Journal of Vacuum Science and Technology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689", id = "record", issn = "0022-5355", doi = "10.1116/1.569246", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120814-071605122, title = "The electronic structure of pyrazine. Configuration interaction calculations using an extended basis", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120814-071605122", id = "record", issn = "0021-9606", doi = "10.1063/1.432786", volume = "65" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210702-173502702, title = "Triplet states of the amide group. Trapped electron spectra of formamide and related molecules", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210702-173502702", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(75)85345-0", volume = "36" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MOSjcp75c, title = "The generalized valence bond description of O2", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:MOSjcp75c", id = "record", issn = "0021-9606", doi = "10.1063/1.431248", volume = "63" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201014-153714355, title = "Spatially projected generalized valence bond description of the π-states of allyl radical", journal = "Theoretica Chimica Acta", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201014-153714355", id = "record", issn = "0040-5744", doi = "10.1007/bf01028395", volume = "37" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-082451277, title = "Nature of the excited states of He\_2", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180801-082451277", id = "record", issn = "2469-9926", doi = "10.1103/PhysRevA.12.1203", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120809-083128186, title = "Configuration interaction studies of the excited states of water", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120809-083128186", id = "record", issn = "0021-9606", doi = "10.1063/1.431002", volume = "62" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODpnas75, title = "Ozone model for bonding of an O₂ to heme in oxyhemoglobin", journal = "Proceedings of the National Academy of Sciences", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpnas75", id = "record", issn = "0027-8424", doi = "10.1073/pnas.72.6.2335", volume = "72", pmcid = "PMC432752" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180801-091210021, title = "Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180801-091210021", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(75)85445-5", volume = "33" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MELpra74b, title = "Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:MELpra74b", id = "record", issn = "0556-2791", doi = "10.1103/PhysRevA.10.1541", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:MELpra74a, title = "Ab initio effective potentials for use in molecular quantum mechanics", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:MELpra74a", id = "record", issn = "0556-2791", doi = "10.1103/PhysRevA.10.1528", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:CARpra73, title = "Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O2", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:CARpra73", id = "record", issn = "0556-2791", doi = "10.1103/PhysRevA.8.2436", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180731-132413916, title = "Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180731-132413916", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(72)80143-X", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120727-105852837, title = "Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H\_3, BH, H\_(2)O, C\_(2)H\_6, and O\_2", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120727-105852837", id = "record", issn = "0021-9606", doi = "10.1063/1.1678308", volume = "57" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210709-153802732, title = "Theoretical investigations of the trimethylene biradical", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210709-153802732", id = "record", issn = "0002-7863", doi = "10.1021/ja00757a057", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201128-233137391, title = "Generalized orbital description of the reactions of small molecules", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201128-233137391", id = "record", issn = "0002-7863", doi = "10.1021/ja00754a006", volume = "93" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200221-112529321, title = "Group theoretical selection rules for electron-impact spectroscopy", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200221-112529321", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(71)80499-2", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180802-140047979, title = "The effect of symmetry restrictions upon the hyperfine properties", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180802-140047979", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(71)80242-7", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139, title = "The orbital phase continuity principle and selection rules for concerted reactions", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139", id = "record", issn = "0002-7863", doi = "10.1021/ja00728a073", volume = "92" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GUBjcp70, title = "Spin-Generalized SCF Wavefunctions for H2O, OH, and O", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:GUBjcp70", id = "record", issn = "0021-9606", doi = "10.1063/1.1674258", volume = "53" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279, title = "The incorporation of quadratic convergence into open-shell self-consistent field equations", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(70)80202-0", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-133817879, title = "A new type of wavefunction for BH", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-133817879", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(70)85147-8", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381, title = "Exchange kinetic energy, contragradience, and chemical binding", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(70)80126-9", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180712-134309000, title = "The symmetric group and the spin generalized SCF method", journal = "International Journal of Quantum Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180712-134309000", id = "record", issn = "0020-7608", doi = "10.1002/qua.560040720", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509, title = "The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(69)80170-3", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-201811856, title = "The theoretical description of the (ππ*) excited states of ethylene", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180711-201811856", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(69)80081-3", volume = "4" } @article{https://resolver.caltech.edu/CaltechAUTHORS:OKEprl69, title = "New approach to energy-band calculations with results for lithium metal", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:OKEprl69", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.23.300", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120905-103928118, title = "Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120905-103928118", id = "record", issn = "0021-9606", doi = "10.1063/1.1672106", volume = "51" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-200628932, title = "The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180711-200628932", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(69)85122-5", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120816-110946150, title = "Ab Initio Calculations on the H\_(2)+D\_(2)=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120816-110946150", id = "record", issn = "0021-9606", doi = "10.1063/1.1672061", volume = "51" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODDpr69, title = "Core polarization and hyperfine structure of the B, C, N, O, and F atoms", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODDpr69", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.182.48", volume = "182" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521, title = "Excited States of H\_2O using improved virtual orbitals", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(69)80154-5", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:PALjcp69, title = "Electronic Structure of LiH According to a Generalization of the Valence-Bond Method", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:PALjcp69", id = "record", issn = "0021-9606", doi = "10.1063/1.1670924", volume = "50" } @article{https://resolver.caltech.edu/CaltechAUTHORS:OKEpr69, title = "Lithium energy-band structure calculations using ab initio pseudopotentials", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:OKEpr69", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.180.747", volume = "180" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241, title = "The optimum orbitals for the H2 + D⇌H + HD exchange reaction", journal = "International Journal of Quantum Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241", id = "record", issn = "0020-7608", doi = "10.1002/qua.560030711", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr68d, title = "Magnetic hyperfine structure and core polarization in the excited states of lithium", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpr68d", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.176.106", volume = "176" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192, title = "A direct test of the validity of the use of pseudopotentials in molecules", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192", id = "record", issn = "0009-2614", doi = "10.1016/0009-2614(63)80049-4", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr68c, title = "New foundation for the use of pseudopotentials in metals", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpr68c", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.174.659", volume = "174" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr68a, title = "A new type of wave function for Li, Be+, and B++", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpr68a", id = "record", issn = "0031-899X", volume = "169" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODDpr68b, title = "Concerning the stability of the negative ions H- and Li-", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODDpr68b", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.172.7", volume = "172" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135, title = "Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135", id = "record", issn = "0021-9606", doi = "10.1063/1.1668225", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120816-110117376, title = "Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120816-110117376", id = "record", issn = "0021-9606", doi = "10.1063/1.1668754", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532, title = "Improved Quantum Theory of Many-Electron Systems. III. The GF Method", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532", id = "record", issn = "0021-9606", doi = "10.1063/1.1667943", volume = "48" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODDpr67b, title = "Improved quantum theory of many-electron systems. II. The basic method", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODDpr67b", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.157.81", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODDpr67a, title = "Improved quantum theory of many-electron systems. I. Construction of eigenfunctions of Ŝ^2 which satisfy Pauli's principle", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODDpr67a", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.157.73", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:GODpr67c, title = "Magnetic hyperfine structure of lithium", journal = "Physical Review", url = "https://resolver.caltech.edu/CaltechAUTHORS:GODpr67c", id = "record", issn = "0031-899X", doi = "10.1103/PhysRev.157.93", volume = "157" }