Goddard, William
Aryanfar, Asghar and Elias, Fadi, et el. (2024) Controlling the temperature build-up in electrode-sealed coin-shaped batteries via designing central heat dissipator ; Applied Thermal Engineering; Vol. 256; 124008; 10.1016/j.applthermaleng.2024.124008
Li, Bo and Yang, Moon Young, et el. (2024) The G Protein-First Mechanism for Activation of the Class B Glucagon-like Peptide 1 Receptor Coupled to N-Terminal Domain-Mediated Conformational Progression ; Journal of the American Chemical Society; Vol. 146; No. 38; 26251–26260; 10.1021/jacs.4c08128
Kim, Soo-Kyung and Guthrie, Brian, et el. (2024) Ligand-Dependent and G Protein-Dependent Properties for the Sweet Taste Heterodimer, TAS1R2/1R3 ; Journal of Physical Chemistry B; Vol. 128; No. 37; 8927–8932; 10.1021/acs.jpcb.4c04610
Sobaszek, Michał and Kwon, Soonho, et el. (2024) Unraveling the role of boron dimers in the electrical anisotropy and superconductivity in boron-doped diamond ; Carbon; Vol. 228; 119337; 10.1016/j.carbon.2024.119337
Kazemi, Amir and Ashourzadeh Pordsari, Mahyar, et el. (2024) Unveiling the power of defect engineering in MOF-808 to enhance efficient carbon dioxide adsorption and separation by harnessing the potential of DFT analysis ; Chemical Engineering Journal; Vol. 494; 153049; 10.1016/j.cej.2024.153049
Tamtaji, Mohsen and Kim, Min Gyu, et el. (2024) A High‐Entropy Single‐Atom Catalyst Toward Oxygen Reduction Reaction in Acidic and Alkaline Conditions ; Advanced Science; Vol. 11; No. 26; 2309883; PMCID PMC11234427; 10.1002/advs.202309883
Aryanfar, Asghar and Dhara, Trina, et el. (2024) A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments ; Journal of Chemical Physics; Vol. 161; No. 1; 014707; 10.1063/5.0208367
Bennett, Marc T. and Park, Kwanwoo A., et el. (2024) Hexa-Fe(III) Carboxylate Complexes Facilitate Aerobic Hydrocarbon Oxidative Functionalization: Rh Catalyzed Oxidative Coupling of Benzene and Ethylene to Form Styrene ; ACS Catalysis; Vol. 14; No. 13; 10295-10316; PMCID PMC11232027; 10.1021/acscatal.4c02355
Tamtaji, Mohsen and Kim, Min Gyu, et el. (2024) High-throughput screening of dual atom catalysts for oxygen reduction and evolution reactions and rechargeable zinc-air battery ; Nano Energy; Vol. 126; 109634; 10.1016/j.nanoen.2024.109634
Kim, Hong Soo and Lee, Junho, et el. (2024) Multiple-year battery based on highly efficient and stable dual-site radioactive isotope dye-sensitized betavoltaic cell ; Journal of Power Sources; Vol. 606; 234427; 10.1016/j.jpowsour.2024.234427
Zhang, Qiang and Musgrave, Charles B., III, et el. (2024) A covalent molecular design enabling efficient CO₂ reduction in strong acids ; Nature Synthesis; 10.1038/s44160-024-00588-4
Tamtaji, Mohsen and Kwon, Soonho, et el. (2024) Reaction Mechanism of Rapid CO Electroreduction to Propylene and Cyclopropane (C₃₊) over Triple Atom Catalysts ; ACS Applied Materials & Interfaces; 10.1021/acsami.4c06257
Wang, Qingqing and He, Qi, et el. (2024) Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFF_(CHO)-S22 Force Field for C/H/O Systems with Enhanced Accuracy ; Journal of Physical Chemistry A; 10.1021/acs.jpca.4c01924
Ali, Shahzad and Kim, Dongyun, et el. (2024) Copper Deposited on Reduced Titania as Catalyst for the Production of CH₄ from Sunlight and Air ; ChemCatChem; 10.1002/cctc.202301485
Huang, Zhihong and Cheng, Tao, et el. (2024) Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts ; Nature Catalysis; 10.1038/s41929-024-01156-x
Heim, Gavin P. and Bruening, Meaghan A., et el. (2024) Potassium ion modulation of the Cu electrode-electrolyte interface with ionomers enhances CO₂ reduction to C₂₊ products ; Joule; Vol. 8; No. 5; 1312-1321; 10.1016/j.joule.2024.03.019
Morales, Maryann and Yang, Moon Young, et el. (2024) Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1 ; Proceedings of the National Academy of Sciences; Vol. 121; No. 20; e2402653121; PMCID PMC11098128; 10.1073/pnas.2402653121
Chen, Peng-Jui and Cusumano, Alexander Q., et el. (2024) Molecular Dynamics Investigations of Dienolate [4 + 2] Reactions ; Journal of the American Chemical Society; Vol. 146; No. 18; 12758-12765; PMCID PMC11082897; 10.1021/jacs.4c02681
Huang, Xiege and Zhang, Xiaolian, et el. (2024) Deformation Mechanisms of Clathrate tI-Na₂ZnSn₅ ; Journal of Physical Chemistry C; Vol. 128; No. 17; 7370-7376; 10.1021/acs.jpcc.4c01209
Trzaskowski, Bartosz and Martínez, Juan Pablo, et el. (2024) Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters ; Journal of Physical Chemistry A; Vol. 128; No. 17; 3339-3350; 10.1021/acs.jpca.4c01464
Lee, Hyeonju and Yang, Moon Young, et el. (2024) Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β-Sheet, Pleated β-Sheet, and Herringbone Structures ; Journal of Physical Chemistry Letters; Vol. 15; No. 17; 4568-4574; 10.1021/acs.jpclett.4c00101
Kwon, Soonho and Stoerzinger, Kelsey A., et el. (2024) Facet-Dependent Oxygen Evolution Reaction Activity of IrO₂ from Quantum Mechanics and Experiments ; Journal of the American Chemical Society; Vol. 146; No. 17; 11719–11725; 10.1021/jacs.3c14271
Guo, Dezhou and Wei, Yuanyuan, et el. (2024) Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations ; JACS Au; Vol. 4; No. 4; 1605-1614; PMCID PMC11040668; 10.1021/jacsau.4c00069
Pokharel, Jyotshna and Cresce, Arthur, et el. (2024) Manipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries ; Nature Communications; Vol. 15; 3085; PMCID PMC11006908; 10.1038/s41467-024-47521-z
Zhang, Xinyue and Sheng, Ye, et el. (2024) Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials ; Journal of Chemical Theory and Computation; Vol. 20; No. 7; 2908-2920; 10.1021/acs.jctc.3c01385
Bedoui, Fahmi and Sahihi, Mehdi, et el. (2024) Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations ; Langmuir; 10.1021/acs.langmuir.3c04011
Xiao, Kailu and Zhang, Wei, et el. (2024) Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics ; Advanced Functional Materials; 10.1002/adfm.202401473
Choi, Chungseok and Kwon, Soonho, et el. (2024) CO₂-Promoted Electrocatalytic Reduction of Chlorinated Hydrocarbons ; Journal of the American Chemical Society; Vol. 146; No. 12; 8486-8491; 10.1021/jacs.3c14564
Huang, Xiege and Zhou, Xiong, et el. (2024) A nanotwin-based physical model for designing robust layered bismuth telluride thermoelectric semiconductor ; Cell Reports Physical Science; Vol. 5; No. 3; 101841; 10.1016/j.xcrp.2024.101841
Li, Bo and Zhang, Hong-Hao, et el. (2024) 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 of the American Chemical Society; Vol. 146; No. 9; 6377-6387; 10.1021/jacs.4c00676
Goddard, William A., III and Musgrave, Charles B., III (2024) Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides ; Journal of Physical Chemistry Letters; Vol. 15; No. 7; 1899-1907; 10.1021/acs.jpclett.4c00054
Wong, Hoilun and Tsz Wing, Tang, et el. (2024) Dual role of hBN as an artificial solid–electrolyte interface layer for safe zinc metal anodes ; Journal of Materials Chemistry A; Vol. 12; No. 7; 4195-4203; 10.1039/d3ta06947h
Allen, James E. and Zybin, Sergey V., et el. (2024) High-Energy-Density Material with Magnetically Modulated Ignition ; Journal of the American Chemical Society; Vol. 146; No. 7; 4500-4507; 10.1021/jacs.3c10621
Kim, Soo-Kyung and Suebka, Sartanee, et el. (2024) 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 ; ACS Pharmacology & Translational Science; Vol. 7; No. 2; 348-362; PMCID PMC10863433; 10.1021/acsptsci.3c00197
Li, Yuyin and Musgrave, Charles B., III, et el. (2024) The Zn Deposition Mechanism and Pressure Effects for Aqueous Zn Batteries: A Combined Theoretical and Experimental Study ; Advanced Energy Materials; Vol. 14; No. 6; 2303047; 10.1002/aenm.202303047
Conter, Giorgio and Xiao, Kailu, et el. (2023) Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels ; Nanoscale; Vol. 15; No. 48; 19709-19716; 10.1039/d3nr04067d
Musgrave, Charles B., III and Li, Yuyin, et el. (2023) Dual atom catalysts for rapid electrochemical reduction of CO to ethylene ; Nano Energy; Vol. 118, Pt. A; 108966; 10.1016/j.nanoen.2023.108966
Tamtaji, Mohsen and Li, Yuyin, et el. (2023) Reaction mechanism and kinetics of oxygen reduction reaction on the iron–nickel dual atom catalyst ; Journal of Materials Chemistry A; Vol. 11; No. 46; 25410-25421; 10.1039/d3ta05694e
Vo, Amy-Doan P. and Kim, Soo-Kyung, et el. (2023) Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex ; Proceedings of the National Academy of Sciences; Vol. 120; No. 49; e2300919120; PMCID PMC10710022; 10.1073/pnas.2300919120
Kim, Sujin and Hyun, Da Gyeong, et el. (2023) Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease ; Biomedicine & Pharmacotherapy; Vol. 168; 115770; 10.1016/j.biopha.2023.115770
D'Amore, Maddalena and Yang, Moon Young, et el. (2023) Understanding Ionic Diffusion Mechanisms in Li₂S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations ; Journal of Physical Chemistry C; Vol. 127; No. 47; 22880-22888; PMCID PMC10694816; 10.1021/acs.jpcc.3c04991
Ko, Bongki and Jang, Yongsoo, et el. (2023) Discovery of 3-Phenyl Indazole-Based Novel Chemokine-like Receptor 1 Antagonists for the Treatment of Psoriasis ; Journal of Medicinal Chemistry; Vol. 66; No. 21; 14564-14582; 10.1021/acs.jmedchem.3c01011
Li, Bo and Ju, Cheng-Wei, et el. (2023) Heck Migratory Insertion Catalyzed by a Single Pt Atom Site ; Journal of the American Chemical Society; Vol. 145; No. 44; 24126-24135; 10.1021/jacs.3c07851
Geng, Peng and Zybin, Sergey, et el. (2023) Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns ; Journal of Chemical Physics; Vol. 159; No. 16; 164104; 10.1063/5.0174188
Lee, Hyeonju and Goddard, William A., III, et el. (2023) Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study ; Journal of Physical Chemistry B; Vol. 127; No. 41; 8993-8999; 10.1021/acs.jpcb.3c05690
Huang, Min and Zhai, Pengcheng, et el. (2023) Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe ; Journal of Alloys and Compounds; Vol. 959; Art. No. 170429; 10.1016/j.jallcom.2023.170429
Shin, Cheol-Hwan and Yu, Ted H., et el. (2023) Ru-loaded pyrrolic-N-doped extensively graphitized porous carbon for high performance electrochemical hydrogen evolution ; Applied Catalysis B; Vol. 334; Art. No. 122829; 10.1016/j.apcatb.2023.122829
Osella, Silvio and Goddard, William A., III (2023) CO₂ Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study ; Journal of the American Chemical Society; Vol. 145; No. 39; 21319-21329; PMCID PMC10557142; 10.1021/jacs.3c05650
Guo, Lei and Zhang, Yi, et el. (2023) Modular Functionalization of Metal‐Organic Frameworks for Nitrogen Recovery from Fresh Urine ; Angewandte Chemie International Edition; Vol. 62; No. 39; e202309258; PMCID PMC10529058; 10.1002/anie.202309258
Li, Bo and Maruszko, Krystyna, et el. (2023) Structure and Molecular Mechanism of Signaling for the Glucagon-like Peptide-1 Receptor Bound to Gs Protein and Exendin-P5 Biased Agonist ; Journal of the American Chemical Society; Vol. 145; No. 37; 20422-20431; PMCID PMC10777869
Shen, Yidi and Morozov, Sergey I., et el. (2023) Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field ; Journal of the American Chemical Society; Vol. 145; No. 37; 20511-20520; 10.1021/jacs.3c06540
Cusumano, Alexander and Zhang, Tianyi, et el. (2023) Origins of Enhanced Enantioselectivity in the Pd-Catalyzed Decarboxylative Allylic Alkylation of N-Benzoyl Lactams ; Catalysts; Vol. 13; No. 9; 1258; PMCID PMC10662798; 10.3390/catal13091258
Su, Jianjun and Musgrave, Charles B., III, et el. (2023) Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports ; Nature Catalysis; Vol. 6; No. 9; 818-828; 10.1038/s41929-023-01005-3
Sun, Qiang and Oliveira, Nicholas J., et el. (2023) Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface ; Nature Energy; 10.1038/s41560-023-01302-y
Zhang, Haochen and Li, Chunsong, et el. (2023) Activation of light alkanes at room temperature and ambient pressure ; Nature Catalysis; 10.1038/s41929-023-00990-9
Xu, Yu and Zheng, Mingze, et el. (2023) Assessing the Kinetics of Quinone–CO₂ Adduct Formation for Electrochemically Mediated Carbon Capture ; ACS Sustainable Chemistry & Engineering; Vol. 11; No. 30; 11333-11341; 10.1021/acssuschemeng.3c03321
Bennett, Marc T. and Jia, Xiaofan, et el. (2023) Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies ; Journal of the American Chemical Society; Vol. 145; No. 28; 15507-15527; 10.1021/jacs.3c04295
Wang, Zeyu and Goddard, William A., III, et el. (2023) Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides ; Nature Communications; Vol. 14; 4228; PMCID PMC10349880; 10.1038/s41467-023-40011-8
Shen, Yidi and Morozov, Sergey I., et el. (2023) Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations ; ACS Applied Materials & Interfaces; Vol. 15; No. 27; 33046-33055; 10.1021/acsami.3c03314
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2023) The dynamics of agonist-β₂-adrenergic receptor activation induced by binding of GDP-bound Gs protein ; Nature Chemistry; 10.1038/s41557-023-01238-6
Aryanfar, Asghar and Tayyar, Ali, et el. (2023) Dendritic propagation on circular electrodes: The impact of curvature on the packing density ; Physical Review E; Vol. 108; No. 1; 014801; 10.1103/physreve.108.014801
Tamtaji, Mohsen and Chen, Shuguang, et el. (2023) A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry ; Journal of Physical Chemistry C; Vol. 127; No. 21; 9992-10000; 10.1021/acs.jpcc.3c00765
Johnson, Grayson and Yang, Moon Young, et el. (2023) Nanocluster superstructures assembled via surface ligand switching at high temperature ; Nature Synthesis; 10.1038/s44160-023-00304-8
Flesch, Kaylin N. and Cusumano, Alexander Q., et el. (2023) Divergent Catalysis: Catalytic Asymmetric [4+2] Cycloaddition of Palladium Enolates ; Journal of the American Chemical Society; Vol. 145; No. 20; 11301-11310; PMCID PMC10388310; 10.1021/jacs.3c02104
Jagarlapudi, Snigdha S. and Cross, Heaven S., et el. (2023) Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations ; ACS Applied Materials & Interfaces; Vol. 15; No. 20; 24858-24867; PMCID PMC10214373; 10.1021/acsami.3c02354
Bennett, Marc T. and Reid, Christopher W., et el. (2023) Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity ; Organometallics; Vol. 42; No. 10; 908-920; 10.1021/acs.organomet.3c00073
Sun, Qiang and Oliveira, Nicholas J., et el. (2023) Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt/solution interface ; 10.26434/chemrxiv-2021-gks2k
Nag, Arundhati and Mafi, Amirhossein, et el. (2023) Stereochemical engineering yields a multifunctional peptide macrocycle inhibitor of Akt2 by fine-tuning macrocycle-cell membrane interactions ; Communications Chemistry; Vol. 6; Art. No. 95; PMCID PMC10195864; 10.1038/s42004-023-00890-w
Watkins, Nicholas B. and Schiffer, Zachary J., et el. (2023) Hydrodynamics Change Tafel Slopes in Electrochemical CO₂ Reduction on Copper ; ACS Energy Letters; Vol. 8; No. 5; 2185-2192; 10.1021/acsenergylett.3c00442
Musgrave, Charles B., III and Olsen, Kaeleigh, et el. (2023) Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry ; ACS Catalysis; Vol. 13; No. 9; 6382-6395; 10.1021/acscatal.3c00750
Goddard, William A., III and Song, Jie (2023) Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis ; Topics in Catalysis; 10.1007/s11244-023-01794-8
Li, Can and Kwon, Soonho, et el. (2023) Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching ; Nano Letters; Vol. 23; No. 8; 3476-3483; 10.1021/acs.nanolett.3c00567
Zhu, Kaicheng and Naserifar, Saber, et el. (2023) Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water ; Physical Chemistry Chemical Physics; Vol. 25; No. 15; 10353-10366; 10.1039/D2CP04645H
Tokmakova, Alina and Kim, Donghwa, et el. (2023) Predicted structure and cell signaling of TAS2R14 reveal receptor hyper-flexibility for detecting diverse bitter tastes ; iScience; Vol. 26; No. 4; Art. No. 106422; PMCID PMC10121769; 10.1016/j.isci.2023.106422
Tamtaji, Mohsen and Cai, Songhhua, et el. (2023) Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction ; Journal of Materials Chemistry A; Vol. 11; No. 14; 7513-7525; 10.1039/D2TA08240C
Jung, Jae-Hoon and Jang, In Hee, et el. (2023) Discovery and Binding Mechanism of Pyrazoloisoquinoline-Based Novel β-Arrestin Inverse Agonists of the Kappa-Opioid Receptor ; Journal of Medicinal Chemistry; Vol. 66; No. 7; 5154-5170; 10.1021/acs.jmedchem.3c00064
Hernández, Pedro M. and Arango, Carlos A., et el. (2023) Predicted Three-Dimensional Structure of the GCR1 Putative GPCR in Arabidopsis thaliana and Its Binding to Abscisic Acid and Gibberellin A1 ; Journal of Agricultural and Food Chemistry; Vol. 71; No. 14; 5770-5782; 10.1021/acs.jafc.2c06846
Lee, Ha-Young and Yu, Ted H., et el. (2023) 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 ; Applied Catalysis B; Vol. 323; Art. No. 122179; 10.1016/j.apcatb.2022.122179
Tamtaji, Mohsen and Peng, Qiuming, et el. (2023) Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction ; Nano Energy; Vol. 108; Art. No. 108218; 10.1016/j.nanoen.2023.108218
Su, Jianjun and Musgrave, Charles B., III, et el. (2023) Improving Molecular Catalyst Activity using Strain-Inducing Carbon Nanotube Supports ; 10.26434/chemrxiv-2022-r9r22
Watkins, Nicholas B. and Schiffer, Zachary J., et el. (2023) Hydrodynamics Determine Tafel Slopes in Electrochemical CO₂ Reduction on Copper ; 10.26434/chemrxiv-2023-npdmn
Tamtaji, Mohsen and Cai, Songhua, et el. (2023) Correction: Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction ; Journal of Materials Chemistry A; Vol. 11; No. 14; 7783; 10.1039/d3ta90058d
Morozov, Sergey I. and Merinov, Boris V., et el. (2023) Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li₃PS₄ cathodes ; Cell Reports Physical Science; Vol. 4; No. 3; Art. No. 101326; PMCID PMC3980143; 10.1016/j.xcrp.2023.101326
Cheng, Yujie and Dong, Jinlei, et el. (2023) Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments ; ACS Applied Materials & Interfaces; Vol. 15; No. 10; 13449-13459; 10.1021/acsami.2c19719
Wang, Xudong and Neale, Chris, et el. (2023) Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery ; Nature Communications; Vol. 14; 1325; PMCID PMC10006191; 10.1038/s41467-023-36971-6
Sharma, Vinay Kumar and Yang, Xuyu, et el. (2023) 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 ; Cellular and Molecular Life Sciences; Vol. 80; No. 3; Art. No. 65; PMCID PMC9941249; 10.1007/s00018-023-04711-0
Zoric, Marija R. and Chan, Thomas, et el. (2023) In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support ; Journal of Chemical Physics; Vol. 158; No. 7; Art. No. 074703; 10.1063/5.0129724
Yu, Peiping and Wu, Yu, et el. (2023) Atomistic mechanisms for catalytic transformations of NO to NH₃, N₂O, and N₂ by Pd ; Chinese Journal of Chemical Physics; Vol. 36; No. 1; 94-102; 10.1063/1674-0068/cjcp2109153
Palfey, William R. and Rossman, George R., et el. (2023) Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures ; Journal of Geophysical Research. Solid Earth; Vol. 128; No. 2; Art. No. e2022JB024980; 10.1029/2022jb024980
Choi, Chungseok and Wang, Xiaoxiao, et el. (2023) Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene ; Nature Nanotechnology; Vol. 18; No. 2; 160-167; 10.1038/s41565-022-01277-z
Hossain, Md Delowar and Liu, Zhenjing, et el. (2023) The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe₂ ; Chem Catalysis; Vol. 3; No. 1; Art. No. 100489; 10.1016/j.checat.2022.100489
Zhang, Long and Qiu, Yunyan, et el. (2023) An electric molecular motor ; Nature; Vol. 613; No. 7943; 280-286; PMCID PMC9834048; 10.1038/s41586-022-05421-6
Yu, Phelan and Lopez, Adrian, et el. (2023) Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom ; Physical Chemistry Chemical Physics; Vol. 25; No. 1; 154-170; 10.1039/d2cp03545f
Navarro Oliva, Francisco Sebastian and Sahihi, Mehdi, et el. (2023) Nanoparticle size and surface chemistry effects on mechanical and physical properties of nano-reinforced polymers: The case of PVDF-Fe₃O₄ nano-composites ; Polymer Testing; Vol. 117; Art. No. 107851; 10.1016/j.polymertesting.2022.107851
Kim, Soo-Kyung and Suebka, Sartanee, et el. (2022) Prediction and experimental validation of drug candidates that bind specifically to the SARS-CoV-2 receptor-binding domain to prevent entry via Angiotensin-converting enzyme 2 (ACE2) ; 10.26434/chemrxiv-2022-nrhzz
Yang, Moon Young and Zybin, Sergey V., et el. (2022) Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface ; Advanced Energy Materials; Vol. 13; No. 3; Art. No. 2202949; 10.1002/aenm.202202949
Li, Yuyin and Wong, Hoilun, et el. (2022) Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe₂ for Dendrite-Free Zn Metal Anodes ; Advanced Energy Materials; Vol. 12; No. 47; 2202983; 10.1002/aenm.202202983
Musgrave, Charles B., III and Prokofjevs, Aleksandrs, et el. (2022) Phosphine Modulation for Enhanced CO₂ Capture: Quantum Mechanics Predictions of New Materials ; Journal of Physical Chemistry Letters; Vol. 13; No. 48; 11183-11190; 10.1021/acs.jpclett.2c03145
Rehman, Faisal and Kwon, Soonho, et el. (2022) High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia ; Nano Energy; Vol. 103; No. Pt. B; Art. No. 107866; 10.1016/j.nanoen.2022.107866
Rehman, Faisal and Kwon, Soonho, et el. (2022) High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia ; Nano Energy; Vol. 103; No. Part B; Art. No. 107866; 10.1016/j.nanoen.2022.107866
Aryanfar, Asghar and El Skafi, Mounir, et el. (2022) An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries ; Journal of Mechanical Science and Technology; Vol. 36; No. 12; 6171-6180; 10.1007/s12206-022-1131-5
Zhang, Ke and Musgrave, Charles B., III, et el. (2022) 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 ; Organometallics; Vol. 41; No. 22; 3373-3386; 10.1021/acs.organomet.2c00317
Rehman, Faisal and Kwon, Soonho, et el. (2022) Reaction mechanism and kinetics for N₂ reduction to ammonia on the Fe-Ru based dual-atom catalyst ; Journal of Materials Chemistry A; Vol. 10; No. 43; 23323-23331; 10.1039/d2ta06826e
Zhang, Tianyi and Cusumano, Alexander Q., et el. (2022) Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (−)-Scabrolide A from Quantum Mechanics Calculations ; Journal of Organic Chemistry; Vol. 87; No. 21; 14115-14124; 10.1021/acs.joc.2c01693
Tamtaji, Mohsen and Guo, Xuyun, et el. (2022) Machine Learning-Aided Design of Gold Core–Shell Nanocatalysts toward Enhanced and Selective Photooxygenation ; ACS Applied Materials & Interfaces; Vol. 14; No. 41; 46471-46480; 10.1021/acsami.2c11101
Jie, Yulin and Xu, Yaolin, et el. (2022) Molecular understanding of interphase formation via operando polymerization on lithium metal anode ; Cell Reports Physical Science; Vol. 3; No. 10; Art. No. 101057; 10.1016/j.xcrp.2022.101057
Jaramillo-Botero, Andres and Colorado, Julian, et el. (2022) The ÓMICAS alliance, an international research program on multi-omics for crop breeding optimization ; Frontiers in Plant Science; Vol. 13; Art. No. 992663; PMCID PMC9614048; 10.3389/fpls.2022.992663
Li, Sirui and Kwon, Soonho, et el. (2022) Understanding pH within a nanoscopic water pool ; 10.26434/chemrxiv-2022-bjdlh
Zhong, Guangyan and Cheng, Tao, et el. (2022) Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 119; No. 39; e2208187119; PMCID PMC9522355; 10.1073/pnas.2208187119
Kwon, Taehyun and Lim, Youngjoon, et el. (2022) Antioxidant technology for durability enhancement in polymer electrolyte membranes for fuel cell applications ; Materials Today; Vol. 58; 135-163; 10.1016/j.mattod.2022.06.021
Olejnik, Adrian and Dec, Bartłomiej, et el. (2022) Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions ; Journal of Physical Chemistry Letters; Vol. 13; No. 34; 7972-7979; PMCID PMC9442793; 10.1021/acs.jpclett.2c01679
Sun, Qintao and Xiang, Yan, et el. (2022) Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery ; Journal of Physical Chemistry Letters; Vol. 13; No. 34; 8047-8054; 10.1021/acs.jpclett.2c02222
Sun, Yuxia and Shin, Hyeyoung, et el. (2022) Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)₂ ; Journal of the American Chemical Society; Vol. 144; No. 33; 15185-15192; 10.1021/jacs.2c05403
Chen, Dandan and Sun, Qiuhong, et el. (2022) Enhanced oxygen evolution catalyzed by in situ formed Fe-doped Ni oxyhydroxides in carbon nanotubes ; Journal of Materials Chemistry A; Vol. 10; No. 30; 16007-16015; 10.1039/d2ta04042e
Palfey, William R. and Rossman, George R., et el. (2022) Behavior of hydrogarnet-type defects in hydrous stishovite at various temperatures and pressures ; 10.1002/essoar.10512070.1
Musgrave, Charles B., III and Bennett, Marc T., et el. (2022) 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 ; Organometallics; Vol. 41; No. 15; 1988-2000; 10.1021/acs.organomet.2c00183
Yang, Moon Young and Kim, Soo-Kyung, et el. (2022) G protein coupling and activation of the metabotropic GABA₈ heterodimer ; Nature Communications; Vol. 13; Art. No. 4612; PMCID PMC9360005; 10.1038/s41467-022-32213-3
Tamtaji, Mohsen and Gao, Hanyu, et el. (2022) Machine learning for design principles for single atom catalysts towards electrochemical reactions ; Journal of Materials Chemistry A; Vol. 10; No. 29; 15309-15331; 10.1039/d2ta02039d
Das, Tridip and Merinov, Boris V., et el. (2022) Structural, dynamic, and diffusion properties of a Li₆(PS₄)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor ; Journal of Materials Chemistry A; Vol. 10; No. 30; 16319-16327; 10.1039/d2ta02715a
Wang, Wugang and Kwon, Soonho, et el. (2022) Unraveling the capacitive effect in the vacancy-heterostructure WTe₂/MoTe₂ for hydrogen evolution reaction by the grand canonical potential kinetics ; International Journal of Hydrogen Energy; Vol. 47; No. 66; 28448-28461; 10.1016/j.ijhydene.2022.06.150
Białobrzeska, Wioleta and Ficek, Mateusz, et el. (2022) 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 ; Biosensors and Bioelectronics; Vol. 209; Art. No. 114222; PMCID PMC8989705; 10.1016/j.bios.2022.114222
Aryanfar, Asghar and Ghamlouche, Yara, et el. (2022) Optimization of charge curve for the extreme inhibition of growing microstructures during electrodeposition ; MRS Bulletin; Vol. 47; 665-674; 10.1557/s43577-022-00307-4
Yu, Phelan and Lopez, Adrian, et el. (2022) Multivalent optical cycling centers in polyatomic molecules ; 10.48550/arXiv.arXiv.2205.11860
Kim, Donghwa and Tokmakova, Alina, et el. (2022) Selective Signal Capture from Multidimensional GPCR Outputs with Biased Agonists: Progress Towards Novel Drug Development ; Molecular Diagnosis & Therapy; Vol. 26; No. 4; 383-396; PMCID PMC9276727; 10.1007/s40291-022-00592-4
Huang, Min and Zhai, Pengcheng, et el. (2022) Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe ; Matter; Vol. 5; No. 6; 1839-1852; 10.1016/j.matt.2022.03.010
Grayson, Robert W. and Goddard, William A., III, et el. (2022) Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons ; Icarus; Vol. 379; Art. No. 114967; 10.1016/j.icarus.2022.114967
Huang, Jin and Sementa, Luca, et el. (2022) Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts ; Nature Catalysis; Vol. 5; No. 6; 513-523; 10.1038/s41929-022-00797-0
He, Ming and Chang, Xiaoxia, et el. (2022) Selective Enhancement of Methane Formation in Electrochemical CO₂ Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu ; ACS Catalysis; Vol. 12; No. 10; 6036-6046; 10.1021/acscatal.2c00087
Coutard, Nathan and Musgrave, Charles B., III, et el. (2022) Manganese Catalyzed Partial Oxidation of Light Alkanes ; ACS Catalysis; Vol. 12; No. 9; 5356-5370; 10.1021/acscatal.2c00982
Ramesh, K. T. and Graham-Brady, Lori, et el. (2022) Models for the behavior of boron carbide in extreme dynamic environments ; Journal of the American Ceramic Society; Vol. 105; No. 5; 3043-3061; 10.1111/jace.18071
Hwang, Chawon and Du, Jun, et el. (2022) Addressing amorphization and transgranular fracture of B₄C through Si doping and TiB₂ microparticle reinforcing ; Journal of the American Ceramic Society; Vol. 105; No. 5; 2959-2977; 10.1111/jace.18223
Shen, Yidi and Yang, Moon Young, et el. (2022) Strengthening boron carbide by doping Si into grain boundaries ; Journal of the American Ceramic Society; Vol. 105; No. 5; 2978-2989; 10.1111/jace.18028
Huang, Ben and Li, Guodong, et el. (2022) Compression Induced Deformation Twinning Evolution in Liquid-Like Cu₂Se ; ACS Applied Materials & Interfaces; Vol. 14; No. 16; 18671-18681; 10.1021/acsami.2c00437
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2022) The mechanism for ligand activation of the GPCR–G protein complex ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 119; No. 18; e2110085119; PMCID PMC9170043; 10.1073/pnas.2110085119
Shen, Yidi and Johnson, William L., et el. (2022) Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase ; Frontiers in Materials; Vol. 9; Art. No. 886788; 10.3389/fmats.2022.886788
Fuller, Jon and An, Qi, et el. (2022) Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design ; Accounts of Chemical Research; Vol. 55; No. 8; 1124-1134; 10.1021/acs.accounts.1c00789
Yang, Moon Young and Merinov, Boris V., et el. (2022) Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations ; Electrochemical Science Advances; Vol. 2; No. 2; Art. No. e2100007; 10.1002/elsa.202100007
Jiao, Yang and Qiu, Yunyan, et el. (2022) Electron-catalysed molecular recognition ; Nature; Vol. 603; No. 7900; 265-270; 10.1038/s41586-021-04377-3
Han, Si-ping and Scherer, Lisa, et el. (2022) Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers ; Molecular Therapy - Nucleic Acids; Vol. 27; 797-809; PMCID PMC8789579; 10.1016/j.omtn.2021.12.039
Aryanfar, Asghar and Jundi, Jihad, et el. (2022) Real-time interface-tracking framework for the evolution of the phases during the quenching of the steel balls ; Materialia; Vol. 21; Art. No. 101327; 10.1016/j.mtla.2022.101327
Tokmakova, Alina and Kim, Donghwa, et el. (2022) Biased β-Agonists Favoring Gs over β-Arrestin for Individualized Treatment of Obstructive Lung Disease ; Journal of Personalized Medicine; Vol. 12; No. 3; Art. No. 331; PMCID PMC8955194; 10.3390/jpm12030331
Yan, Ellen and Balgley, Renata, et el. (2022) Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS₂ and MoS₂ ; ACS Applied Materials & Interfaces; Vol. 14; No. 7; 9744-9753; 10.1021/acsami.1c20949
Wen, Xin and Wang, Sen, et el. (2022) Complete inhibition of a polyol nucleation by a micromolar biopolymer additive ; Cell Reports Physical Science; Vol. 3; No. 2; Art. No. 100723; PMCID PMC8903182; 10.1016/j.xcrp.2021.100723
Guo, Dezhou and Zybin, Sergey V., et el. (2022) Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations ; ACS Applied Materials & Interfaces; Vol. 14; No. 4; 5257-5264; 10.1021/acsami.1c20600
Xu, Liang and Xie, Miao, et el. (2022) In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS₂ ; Topics in Catalysis; Vol. 65; No. 1-4; 234-241; 10.1007/s11244-021-01546-6
Zhang, Xiaolian and Zhai, Pengcheng, et el. (2022) Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀ ; ACS Applied Materials & Interfaces; Vol. 14; No. 3; 4326-4334; 10.1021/acsami.1c22730
Xie, Xulan and Zhang, Xiang, et el. (2022) Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production ; Nature Communications; Vol. 13; Art. No. 63; PMCID PMC8763919; 10.1038/s41467-021-27768-6
An, Qi and Johnson, William L., et el. (2022) The L–G phase transition in binary Cu–Zr metallic liquids ; Physical Chemistry Chemical Physics; Vol. 24; No. 1; 497-506; 10.1039/d1cp04157f
Zhou, Yacong (Brooke) and Goddard, William A., et el. (2022) An internal energy-dependent model for the Grüneisen parameter of silicate liquids ; Geochimica et Cosmochimica Acta; Vol. 316; 59-68; 10.1016/j.gca.2021.10.005
Sharma, Vinay Kumar and Yang, Xuyu, et el. (2022) 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 ; Cellular and Molecular Life Sciences; Vol. 79; Art. No. 24; PMCID PMC8732845; 10.1007/s00018-021-04021-3
Fuller, Jon and Fortunelli, Alessandro, et el. (2021) Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory ; Journal of Physical Chemistry C; Vol. 125; No. 51; 27919-27930; 10.1021/acs.jpcc.1c08829
Liu, Chang and Geer, Ana M., et el. (2021) Immobilization of "Capping Arene" Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation ; ACS Catalysis; Vol. 11; No. 24; 15068-15082; 10.1021/acscatal.1c04617
Kaiser, Waldemar and Carignano, Marcelo, et el. (2021) First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals ; Journal of Physical Chemistry Letters; Vol. 12; No. 49; 11886-11893; 10.1021/acs.jpclett.1c03428
Nag, Arundhati and Mafi, Amirhossein, et el. (2021) Stereochemical engineering of a peptide macrocycle allosteric inhibitor of phospho-Akt2 controls cell penetration by fine-tuning macrocycle-cell membrane interactions ; 10.26434/chemrxiv-2021-kldh7
Huang, Ben and Li, Guodong, et el. (2021) Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain ; ACS Applied Materials & Interfaces; Vol. 13; No. 48; 57629-57637; 10.1021/acsami.1c18583
Kim, Donghwa and Tokmakova, Alina, et el. (2021) Identification and characterization of an atypical Gαs-biased β₂AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 118; No. 49; Art. No. e2026668118; PMCID PMC8670521; 10.1073/pnas.2026668118
Song, Jie and Kwon, Soonho, et el. (2021) Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe₂ and WTe₂ Based on
Grand Canonical Potential Kinetics ; ACS Applied Materials & Interfaces; Vol. 13; No. 46; 55611-55620; 10.1021/acsami.1c14234
Gu, Alan Y. and Musgrave, Charles, et el. (2021) Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets ; Environmental Science & Technology; Vol. 55; No. 21; 14370-14377; 10.1021/acs.est.1c01962
Geer, Ana M. and Liu, Chang, et el. (2021) Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation ; Small Science; Vol. 1; No. 11; Art. No. 2100037; 10.1002/smsc.202100037
Palfey, William R. and Rossman, George R., et el. (2021) Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–Hₒ–Ti Bond ; Journal of Physical Chemistry Letters; Vol. 12; No. 41; 10175-10181; 10.1021/acs.jpclett.1c02850
Jang, Jaewan and Kim, Soo-Kyung, et el. (2021) Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations ; Journal of Agricultural and Food Chemistry; Vol. 69; No. 41; 12250-12261; 10.1021/acs.jafc.1c03779
Zybin, Sergey V. and Morozov, Sergey I., et el. (2021) Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics ; Journal of the American Chemical Society; Vol. 143; No. 41; 16960-16975; 10.1021/jacs.1c04847
Hossain, Md Delowar and Zhang, Qing, et el. (2021) Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics ; Carbon; Vol. 183; 940-947; 10.1016/j.carbon.2021.07.080
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2021) 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 of the American Chemical Society; Vol. 143; No. 40; 16824-16838; 10.1021/jacs.1c08839
Sahihi, Mehdi and Jaramillo-Botero, Andres, et el. (2021) 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 of Physical Chemistry C; Vol. 125; No. 39; 21635-21644; 10.1021/acs.jpcc.1c05894
Kwon, Soonho and Kim, Youn-Geun, et el. (2021) 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 ; ACS Catalysis; Vol. 11; No. 19; 12068-12074; 10.1021/acscatal.1c02844
Li, Mufan and Zhang, Bei, et el. (2021) Sulfur-doped graphene anchoring of ultrafine Au₂₅ nanoclusters for electrocatalysis ; Nano Research; Vol. 14; No. 10; 3509-3513; 10.1007/s12274-021-3561-2
Yang, Moon Young and Kim, Soo-Kyung, et el. (2021) Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment ; Journal of Physical Chemistry Letters; Vol. 12; No. 38; 9293-9300; PMCID PMC8650975; 10.1021/acs.jpclett.1c02162
Pascal, Tod A. and Goddard, William A., III (2021) Entropic Stabilization of Water at Graphitic Interfaces ; Journal of Physical Chemistry Letters; Vol. 12; No. 37; 9162-9168; 10.1021/acs.jpclett.1c02609
Akbari Roshan, Kamyar and Khajeh Talkhoncheh, Mahdi, et el. (2021) Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon ; Journal of Physical Chemistry C; Vol. 125; No. 35; 19455-19466; 10.1021/acs.jpcc.1c04178
Huang, Ben and Li, Guodong, et el. (2021) Temperature-dependent anharmonic effects on shear deformability of Bi₂Te₃ semiconductor ; Scripta Materialia; Vol. 202; Art. No. 114016; 10.1016/j.scriptamat.2021.114016
Xie, M. and Wu, Y., et el. (2021) Pathway of in situ polymerization of 1,3-dioxolane in LiP₆ electrolyte on Li metal anode ; Materials Today Energy; Vol. 21; Art. No. 100730; 10.1016/j.mtener.2021.100730
Aryanfar, Asghar and Medlej, Sajed, et el. (2021) 3D percolation modeling for predicting the thermal conductivity of graphene-polymer composites ; Computational Materials Science; Vol. 197; Art. No. 110650; 10.1016/j.commatsci.2021.110650
Epifanovsky, Evgeny and Gilbert, Andrew T. B., et el. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ; Journal of Chemical Physics; Vol. 155; No. 8; Art. No. 084801; PMCID PMC9984241; 10.1063/5.0055522
Gu, Shunyan and Musgrave, Charles B., III, et el. (2021) Rhodium and Iridium Complexes Bearing "Capping Arene" Ligands: Synthesis and Characterization ; Organometallics; Vol. 40; No. 16; 2808-2825; 10.1021/acs.organomet.1c00250
Lohrey, Trevor D. and Cusumano, Alexander Q., et el. (2021) Identifying the Imperative Role of Metal–Olefin Interactions in Catalytic C–O Reductive Elimination from Nickel(II) ; ACS Catalysis; Vol. 11; No. 16; 10208-10222; PMCID PMC8849544; 10.1021/acscatal.1c02790
Buckley, Aya K. and Cheng, Tao, et el. (2021) Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO₂ Reduction to CO Using a Surface Additive ; ACS Catalysis; Vol. 11; No. 15; 9034-9042; 10.1021/acscatal.1c00830
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2021) The G protein-first activation mechanism of opioid receptors by Gi protein and agonists ; QRB Discovery; Vol. 2; No. 2021; e9; PMCID PMC10392629; 10.1017/qrd.2021.7
Goddard, William Andrew and Kwon, Soonho, et el. (2021) Grand canonical quantum mechanics with applications to mechanism and rates for electrocatalysis
Ilyin, D.V. and Goddard, W. A., III, et el. (2021) On interplay of surface tension and inertial stabilization mechanisms in the stable and unstable interface dynamics with the interfacial mass flux ; Physica Scripta; Vol. 96; No. 8; Art. No. 084001; 10.1088/1402-4896/abf57e
Cusumano, Alexander and Goddard, William Andrew, et el. (2021) Reductive elimination from palladium(II) via a [π2s + π2s + σ2s + σ2s] pericyclic reaction
Bedoui, F. and Jaramillo-Botero, Andres, et el. (2021) Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite ; Mechanics of Materials; Vol. 159; Art. no. 103903; 10.1016/j.mechmat.2021.103903
Goddard, William Andrew and Cusumano, Alexander, et el. (2021) Generalized valence bond ideas
Wang, Yixiao and Qian, Jin, et el. (2021) Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods ; Journal of the American Chemical Society; Vol. 143; No. 29; 10998-11006; 10.1021/jacs.1c03158
Tian, Bailin and Shin, Hyeyoung, et el. (2021) Double-Exchange-Induced in situ Conductivity in Nickel-Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution ; Angewandte Chemie International Edition; Vol. 60; No. 30; 16448-16456; 10.1002/anie.202101906
Lu, Zhongtao and Huang, Ben, et el. (2021) Shear induced deformation twinning evolution in thermoelectric InSb ; npj Computational Materials; Vol. 7; Art. No. 111; 10.1038/s41524-021-00581-x
Yang, Hao and Ribeiro Negreiros, Fabio, et el. (2021) Predictions of Chemical Shifts for Reactive Intermediates in CO₂ Reduction under Operando Conditions ; ACS Applied Materials & Interfaces; Vol. 13; No. 27; 31554-31560; 10.1021/acsami.1c02909
Gu, Shunyan and Chen, Junqi, et el. (2021) Functionalization of Rh^(III)–Me Bonds: Use of "Capping Arene" Ligands to Facilitate Me–X Reductive Elimination ; Organometallics; Vol. 40; No. 12; 1889-1906; 10.1021/acs.organomet.1c00223
Geer, Ana M. and Musgrave, Charles, III, et el. (2021) Electrocatalytic Water Oxidation by a Trinuclear Copper(II) Complex ; ACS Catalysis; Vol. 11; No. 12; 7223-7240; 10.1021/acscatal.1c01395
Liu, Yue and Yu, Peiping, et el. (2021) Predicted Operando Polymerization at Lithium Anode via Boron Insertion ; ACS Energy Letters; Vol. 6; No. 6; 2320-2327; 10.1021/acsenergylett.1c00907
Liu, Guiji and Lee, Michelle, et el. (2021) CO₂ reduction on pure Cu produces only H₂ after subsurface O is depleted: Theory and experiment ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 118; No. 23; Art. No. e2012649118; PMCID PMC8201769; 10.1073/pnas.2012649118
Aryanfar, Asghar and Ghamlouche, Yara, et el. (2021) Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation ; Journal of Chemical Physics; Vol. 154; No. 19; Art. No. 194702; 10.1063/5.0042226
Zheng, Mei and Jaramillo-Botero, Andres, et el. (2021) Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics ; Physical Chemistry Chemical Physics; Vol. 23; No. 18; 10909-10918; 10.1039/d0cp05767c
Musgrave, Charles B., III and Zhu, Weihao, et el. (2021) 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 ; ACS Catalysis; Vol. 11; No. 9; 5688-5702; 10.1021/acscatal.1c01203
Wen, Yunzhou and Chen, Peining, et el. (2021) Stabilizing Highly Active Ru Sites by Suppressing Lattice Oxygen Participation in Acidic Water Oxidation ; Journal of the American Chemical Society; Vol. 143; No. 17; 6482-6490; 10.1021/jacs.1c00384
Johnson, Samantha I. and Blakemore, James D., et el. (2021) Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces ; Physical Chemistry Chemical Physics; Vol. 23; No. 16; 9921-9929; 10.1039/d1cp00545f
Monti, Susanna and Barcaro, Giovanni, et el. (2021) Diverse Phases of Carbonaceous Materials from Stochastic Simulations ; ACS Nano; Vol. 15; No. 4; 6369-6385; PMCID PMC9639862; 10.1021/acsnano.0c08029
Lindley, Sarah A. and An, Qi, et el. (2021) Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems ; ACS Nano; Vol. 15; No. 4; 6276-6288; 10.1021/acsnano.0c09804
Gu, Geun Ho and Lim, Juhyung, et el. (2021) Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation ; Journal of the American Chemical Society; Vol. 143; No. 14; 5355-5363; 10.1021/jacs.0c11261
Yang, Moon Young and Mafi, Amirhossein, et el. (2021) Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists ; QRB Discovery; Vol. 2; E3; PMCID PMC10392674; 10.1017/qrd.2021.1
Sadeghi, Maryam S. and Moghbeli, Mohammad Reza, et el. (2021) Self‐assembly mechanism of PEG‐b‐PCL and PEG‐b‐PBO‐b‐PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling ; Journal of Polymer Science; Vol. 59; No. 7; 614-626; 10.1002/pol.20200864
Li, Guodong and An, Qi, et el. (2021) Fracture toughness of thermoelectric materials ; Materials Science and Engineering R: Reports; Vol. 144; Art. No. 100607; 10.1016/j.mser.2021.100607
Liu, Yue and Sun, Qintao, et el. (2021) Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method ; Journal of Physical Chemistry Letters; Vol. 12; No. 11; 2922-2929; 10.1021/acs.jpclett.1c00279
Zhang, Haochen and Li, Chunsong, et el. (2021) Selective Activation of Propane Using Intermediates Generated during Water Oxidation ; Journal of the American Chemical Society; Vol. 143; No. 10; 3967-3974; 10.1021/jacs.1c00377
An, Qi and Johnson, William L., et el. (2021) The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain ; Scripta Materialia; Vol. 194; Art. No. 113695; 10.1016/j.scriptamat.2020.113695
Baricuatro, Jack H. and Kwon, Soonho, et el. (2021) Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions ; ACS Catalysis; Vol. 11; No. 5; 3173-3181; 10.1021/acscatal.0c05564
Goddard, William A., III (2021) Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli ; Catalysis Today; Vol. 363; 3-9; 10.1016/j.cattod.2019.07.061
Mafi, Amirhossein and Purohit, Rahul, et el. (2021) Hedgehog proteins create a dynamic cholesterol interface ; PLoS ONE; Vol. 16; No. 2; Art. No. e0246814; 10.1371/journal.pone.0246814
Wang, Jianchun and Cheng, Tao, et el. (2021) Selective CO₂ Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface ; Journal of the American Chemical Society; Vol. 143; No. 7; 2857-2865; 10.1021/jacs.0c12478
Musgrave, Charles B., III and Morozov, Sergey, et el. (2021) Reduction of N₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics ; Journal of Physical Chemistry Letters; Vol. 12; No. 6; 1696-1701; 10.1021/acs.jpclett.0c03467
Liu, Yue and Yu, Peiping, et el. (2021) 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 of Physical Chemistry Letters; Vol. 12; No. 4; 1300-1306; 10.1021/acs.jpclett.0c03720
Aryanfar, Asghar and Saad, Dimitri M., et el. (2021) A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries ; Computational Materials Science; Vol. 187; Art. No. 110059; 10.1016/j.commatsci.2020.110059
Griffin, Matthew E. and Sorum, Alexander W., et el. (2021) Sulfated glycans engage the Ang–Tie pathway to regulate vascular development ; Nature Chemical Biology; Vol. 17; No. 2; 178-186; PMCID PMC8087285; 10.1038/s41589-020-00657-7
Anz, Samir J. and Margolese, David I., et el. (2021) Damage-Free Atomic-Scale Etching and Surface Enhancements by Electron-Enhanced Reactions: Results and Simulations ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 603-627; 10.1007/978-3-030-18778-1_26
Goddard, William A., III (2021) Superconductors: Cuprate High Tc and BEDT-TTF Organic Superconductors ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1203-1215; 10.1007/978-3-030-18778-1_61
Goddard, William A., III (2021) Extracting Reaction Kinetics for Complex Reaction Systems ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1097-1108; 10.1007/978-3-030-18778-1_49
Goddard, William A., III (2021) Classical Force Fields and Methods of Molecular Dynamics ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1063-1072; 10.1007/978-3-030-18778-1_45
Goddard, William A., III (2021) Metals ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1141-1151; 10.1007/978-3-030-18778-1_53
Goddard, William A., III (2021) Charges and Polarization Without QM ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1073-1077; 10.1007/978-3-030-18778-1_46
Goddard, William A., III (2021) Solvation Methods and Applications ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1109-1115; 10.1007/978-3-030-18778-1_50
Goddard, William A., III (2021) Ceramics–Boron Carbide-Ferroelectrics ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1153-1161; 10.1007/978-3-030-18778-1_54
Goddard, William A., III (2021) Mechanisms for Heterogeneous Catalysis ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1235-1248; 10.1007/978-3-030-18778-1_63
Goddard, William A., III (2021) Solar Cells ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1173-1176; 10.1007/978-3-030-18778-1_56
Goddard, William A., III (2021) Free Energy and Entropy from MD ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1089-1095; 10.1007/978-3-030-18778-1_48
An, Qi and Mcdonald, Molly, et el. (2021) Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis ; ACS Nano; Vol. 15; No. 1; 1675-1684; 10.1021/acsnano.0c09346
Goddard, William A., III (2021) Mechanically Bonded Materials (Stoddart) ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1163-1171; 10.1007/978-3-030-18778-1_55
Goddard, William A., III (2021) Surface Science ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1119-1125; 10.1007/978-3-030-18778-1_51
Goddard, William A., III (2021) DNA-RNA ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1325-1330; 10.1007/978-3-030-18778-1_69
Goddard, William A., III (2021) Fuel Cells Electrocatalysis with QM and FF ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1249-1256; 10.1007/978-3-030-18778-1_64
Malinska, Maura and Kim, Soo-Kyung, et el. (2021) Structural Variation and Odorant Binding for Olfactory Receptors Selected from the Six Major Subclasses of the OR Phylogenetic Tree ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 855-925; 10.1007/978-3-030-18778-1_37
Goddard, William A., III (2021) Force Fields for Reactive Dynamics (ReaxFF, RexPoN) ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1079-1087; 10.1007/978-3-030-18778-1_47
Goddard, William A., III (2021) Ab Initio Pseudopotentials (Extending Ab Initio QM Throughout the Periodic Table) ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1049-1053; 10.1007/978-3-030-18778-1_43
Goddard, William A., III (2021) Batteries ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1177-1181; 10.1007/978-3-030-18778-1_57
Goddard, William A., III (2021) Methods for GVB and Extended Wavefunctions and for DFT ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1033-1048; 10.1007/978-3-030-18778-1_42
Goddard, William A., III (2021) GVB Interpretations of Bonding and Reactions ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 993-1032; 10.1007/978-3-030-18778-1_41
Goddard, William A., III (2021) GPCR and Other Proteins: Predictions of Structures and Ligand Binding ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1297-1324; 10.1007/978-3-030-18778-1_68
Goddard, William A., III (2021) Electrocatalytic Water Splitting (H₂O → H₂+½ O₂) ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1257-1264; 10.1007/978-3-030-18778-1_65
Goddard, William A., III (2021) Polymers: Dendrimers-Network-Electrolye-NLO ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1283-1295; 10.1007/978-3-030-18778-1_67
Goddard, William A., III (2021) Nanotechnology ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1127-1140; 10.1007/978-3-030-18778-1_52
Goddard, William A., III (2021) Mechanisms for Homogeneous Catalysis ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1219-1233; 10.1007/978-3-030-18778-1_62
Goddard, William A., III (2021) Electrocatalytic CO₂ Reduction ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1265-1279; 10.1007/978-3-030-18778-1_66
Goddard, William A., III (2021) Electron Dynamics and Electron Transfer ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1055-1062; 10.1007/978-3-030-18778-1_44
Goddard, William A., III (2021) MOFs, COFs, and ZIFs Plus H₂ and CH₄ Storage ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1187-1192; 10.1007/978-3-030-18778-1_59
Goddard, William A., III (2021) Thermoelectrics ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1183-1186; 10.1007/978-3-030-18778-1_58
Shevade, Abhijit V. and Homer, Margie L., et el. (2021) Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 315-328; 10.1007/978-3-030-18778-1_16
Choi, Kyung Min and Jeong, Hyung Mo, et el. (2021) Atomic and Molecular Unit Energy Conversion Catalysis of Carbon Dioxides in Value-Added Chemical Fuels ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 743-766; 10.1007/978-3-030-18778-1_33
Goddard, William A., III (2021) Energetic Materials ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1193-1201; 10.1007/978-3-030-18778-1_60
Aryanfar, Asghar and Ghamlouche, Yara, et el. (2021) Pulse Reverse Protocol for efficient suppression of dendritic micro-structures in rechargeable batteries ; Electrochimica Acta; Vol. 367; Art. No. 137469; 10.1016/j.electacta.2020.137469
Iyer, Vedanth B. and Goddard, William A., III (2021) Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries ; Journal of Physical Chemistry C; Vol. 125; No. 1; 275-282; 10.1021/acs.jpcc.0c10156
Yang, Hao and Cheng, Tao, et el. (2021) London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers ; Journal of Physical Chemistry Letters; Vol. 12; No. 1; 73-79; 10.1021/acs.jpclett.0c03126
Naserifar, Saber and Chen, Yalu, et el. (2021) Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts ; Matter; Vol. 4; No. 1; 195-216; 10.1016/j.matt.2020.11.010
Aryanfar, Asghar and Medlej, Sajed, et el. (2021) Morphometry of Dendritic Materials in Rechargeable Batteries ; Journal of Power Sources; Vol. 481; Art. No. 228914; 10.1016/j.jpowsour.2020.228914
Liu, Chang and Qian, Jin, et el. (2021) Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO₂ nanorod surface ; Nature Catalysis; Vol. 4; No. 1; 36-45; 10.1038/s41929-020-00550-5
Flores Espinosa, Michelle M. and Cheng, Tao, et el. (2020) Compressed Intermetallic PdCu for Enhanced Electrocatalysis ; ACS Energy Letters; Vol. 5; No. 12; 3672-3680; 10.1021/acsenergylett.0c01959
Fuller, Jon and Fortunelli, Alessandro, et el. (2020) Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface ; Chemistry of Materials; Vol. 32; No. 23; 9914-9924; 10.1021/acs.chemmater.0c02701
Gaffney, Anne M. and An, Qi, et el. (2020) Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes ; Topics in Catalysis; Vol. 63; No. 19-20; 1667-1681; 10.1007/s11244-020-01327-7
Goddard, William A., III and Buttrey, Douglas J., et el. (2020) 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)" ; Topics in Catalysis; Vol. 63; No. 19-20; 1645-1646; 10.1007/s11244-020-01399-5
Goddard, William A., III (2020) New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis ; Topics in Catalysis; Vol. 63; No. 19-20; 1658-1666; 10.1007/s11244-020-01369-x
Cusumano, Alexander Q. and Goddard, William A., III, et el. (2020) Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward–Hoffmann Rules, Aromaticity, and Electron Flow ; Journal of the American Chemical Society; Vol. 142; No. 45; 19033-19039; PMCID PMC8549492; 10.1021/jacs.0c09575
Sadeghi, Maryam S. and Moghbeli, Mohammad Reza, et el. (2020) 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 ; Physical Chemistry Chemical Physics; Vol. 22; No. 41; 24028-24040; 10.1039/d0cp04364h
Zhao, Zipeng and Hossain, Md Delowar, et el. (2020) Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells ; Matter; Vol. 3; No. 5; 1774-1790; 10.1016/j.matt.2020.09.025
Choi, Chungseok and Kwon, Soonho, et el. (2020) Highly active and stable stepped Cu surface for enhanced electrochemical CO₂ reduction to C₂H₄ ; Nature Catalysis; Vol. 3; No. 10; 804-812; 10.1038/s41929-020-00504-x
Wang, Zhijiang and Yuan, Qi, et el. (2020) Highly Selective Electrocatalytic Reduction of CO₂ into Methane on Cu–Bi Nanoalloys ; Journal of Physical Chemistry Letters; Vol. 11; No. 17; 7261-7266; 10.1021/acs.jpclett.0c01261
Huang, Liang-ai and Shin, Hyeyoung, et el. (2020) Photochemically deposited Ir-doped NiCo oxyhydroxide nanosheets provide highly efficient stable electrocatalysts for the oxygen evolution reaction ; Nano Energy; Vol. 75; Art. No. 104885; 10.1016/j.nanoen.2020.104885
An, Qi and Johnson, William L., et el. (2020) Formation of Two Glass Phases in Binary Cu-Ag Liquid ; Acta Materialia; Vol. 195; 274-281; 10.1016/j.actamat.2020.05.060
Cusumano, Alexander Q. and Stoltz, Brian M., et el. (2020) 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 of the American Chemical Society; Vol. 142; No. 32; 13917-13933; PMCID PMC7802888; 10.1021/jacs.0c06243
Ilyin, Daniil V. and Goddard, William A., III, et el. (2020) 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 ; Physics of Fluids; Vol. 32; No. 8; Art. No. 082105; 10.1063/5.0013165
He, Ming and Li, Chunsong, et el. (2020) Oxygen induced promotion of electrochemical reduction of CO₂ via co-electrolysis ; Nature Communications; Vol. 11; 3844; PMCID PMC7395777; 10.1038/s41467-020-17690-8
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2020) Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 117; No. 28; 16346-16355; PMCID PMC7368253; 10.1073/pnas.1918264117
Wu, Yilei and Frasconi, Marco, et el. (2020) Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane ; Journal of the American Chemical Society; Vol. 142; No. 27; 11835-11846; PMCID PMC8007092; 10.1021/jacs.0c03701
Ye, Yifan and Qian, Jin, et el. (2020) Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation ; ACS Applied Materials & Interfaces; Vol. 12; No. 22; 25374-25382; 10.1021/acsami.0c02057
Gu, Shunyan and Nielsen, Robert J., et el. (2020) Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes ; Organometallics; Vol. 39; No. 10; 1917-1933; 10.1021/acs.organomet.0c00122
Chen, Yalu and Cheng, Tao, et el. (2020) Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt ; Journal of the American Chemical Society; Vol. 142; No. 19; 8625-8632; 10.1021/jacs.9b13218
Guo, Dezhou and Zybin, Sergey V., et el. (2020) Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide ; Journal of Physical Chemistry C; Vol. 124; No. 18; 9787-9794; 10.1021/acs.jpcc.0c02010
Hossain, Md Delowar and Huang, Yufeng, et el. (2020) Reaction mechanism and kinetics for CO₂ reduction on nickel single atom catalysts from quantum mechanics ; Nature Communications; Vol. 11; Art. No. 2256; PMCID PMC7205999; 10.1038/s41467-020-16119-6
An, Qi and Mcdonald, Molly, et el. (2020) Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures ; Journal of the American Chemical Society; Vol. 142; No. 18; 8223-8232; 10.1021/jacs.9b13996
Shen, Yidi and An, Qi, et el. (2020) Nanotwinning and Directed Alloying to Enhance the Strength and Ductility of Superhard Materials ; ISBN 9780429351594; 21st Century Nanoscience – A Handbook: Industrial Applications; 10.1201/9780429351594-22
Soniat, Marielle and Tesfaye, Meron, et el. (2020) Permeation of CO₂ and N₂ through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions ; Journal of Polymer Science; Vol. 58; No. 9; 1207-1228; 10.1002/pol.20200053
Han, Si-Ping and Scherer, Lisa, et el. (2020) Development and Optimization of Logic Gated Small Interfering RNAs for Operation Inside Mammalian Cells ; Molecular Therapy; Vol. 28; No. 4; 112; 10.1016/j.ymthe.2020.04.019
Cai, Kang and Mao, Haochuan, et el. (2020) Highly Stable Organic Bisradicals Protected by Mechanical Bonds ; Journal of the American Chemical Society; Vol. 142; No. 15; 7190-7197; 10.1021/jacs.0c01989
Jiang, Kun and Huang, Yufeng, et el. (2020) Effects of Surface Roughness on the Electrochemical Reduction of CO₂ over Cu ; ACS Energy Letters; Vol. 5; No. 4; 1206-1214; 10.1021/acsenergylett.0c00482
Chen, Shiqian and Yuan, Hao, et el. (2020) 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 of Physical Chemistry Letters; Vol. 11; No. 7; 2541-2549; 10.1021/acs.jpclett.0c00642
Huang, Min and Li, Guodong, et el. (2020) Structural failure of layered thermoelectric In₄Se_(3-δ) semiconductors is dominated by shear slippage ; Acta Materialia; Vol. 187; 84-90; 10.1016/j.actamat.2020.01.045
Sharma, Vinay Kumar and Xuyu, Yang, et el. (2020) Extracellular interaction between Neurotrophic factor-α1 and HTR1E serotonin receptor promotes cell survival ; FASEB Journal; Vol. 34; No. S1; 1-1; 10.1096/fasebj.2020.34.s1.01952
Huang, Ben and Li, Guodong, et el. (2020) Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of Bi₂Te₃ Semiconductor ; ACS Applied Energy Materials; Vol. 3; No. 3; 3042-3048; 10.1021/acsaem.0c00149
Mafi, Amirhossein and Kim, Soo-Kyung, et el. (2020) The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 117; No. 11; 5836-5843; PMCID PMC7084096; 10.1073/pnas.1910006117
Loupe, Neili and Abu-Hakmeh, Khaldoon, et el. (2020) Group Vibrational Mode Assignments as a Broadly Applicable Tool for Characterizing Ionomer Membrane Structure as a Function of Degree of Hydration ; Chemistry of Materials; Vol. 32; No. 5; 1828-1843; 10.1021/acs.chemmater.9b04037
Goddard, William Andrew (2020) Multiscale simulations of polymer and ionic liquid electrolytes in Li batteries
Li, Guodong and An, Qi, et el. (2020) Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study ; Journal of Materiomics; Vol. 6; No. 1; 24-32; 10.1016/j.jmat.2019.11.002
Goddard, William Andrew (2020) Mechanisms for selective activation of C2, C3, and C4 alkanes, suggestions for improvements
Goddard, William Andrew (2020) Atomistic level mechanisms for CO₂ reduction, O₂ reduction, N₂ reduction, O₂ Evolution, and H₂ evolution from quantum mechanics
Ge, Lei and Yuan, Hao, et el. (2020) 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 of Physical Chemistry Letters; Vol. 11; No. 3; 869-876; 10.1021/acs.jpclett.9b03875
An, Qi and Johnson, William L., et el. (2020) First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase ; Journal of Physical Chemistry Letters; Vol. 11; No. 3; 632-645; 10.1021/acs.jpclett.9b03699
Deng, Wenying and Li, Guodong, et el. (2020) Mechanism of Deformation and Failure of In₄Se₃ based Thermoelectric Materials ; ACS Applied Energy Materials; Vol. 3; No. 1; 1054-1062; 10.1021/acsaem.9b02103
Merinov, Boris V. and Naserifar, Saber, et el. (2020) Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations ; Journal of Chemical Physics; Vol. 152; No. 3; Art. No. 031101; 10.1063/1.5132566
Humphrey, Nicholas and Rodriguez, Roberto, et el. (2020) Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics ; Journal of Catalysis; Vol. 381; 295-307; 10.1016/j.jcat.2019.10.022
Yeo, Byung Chul and Kong, Jimin, et el. (2019) Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction ; Journal of Physical Chemistry C; Vol. 123; No. 51; 31026-31031; 10.1021/acs.jpcc.9b08729
Subramanian, Saravanan and Oppenheim, Julius, et el. (2019) Catalytic Non-redox Carbon Dioxide Fixation in Cyclic Carbonates ; Chem; Vol. 5; No. 12; 3232-3242; 10.1016/j.chempr.2019.10.009
Yang, Hao and Cheng, Tao, et el. (2019) Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions ; Journal of Physical Chemistry Letters; Vol. 10; No. 21; 6432-6437; 10.1021/acs.jpclett.9b02219
Naserifar, Saber and Oppenheim, Julius J., et el. (2019) Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems ; Journal of Chemical Physics; Vol. 151; No. 15; Art. No. 154111; 10.1063/1.5113811
Naserifar, Saber and Goddard, William A., III (2019) Anomalies in Supercooled Water at ~230 K Arise from a 1D Polymer to 2D Network Topological Transformation ; Journal of Physical Chemistry Letters; Vol. 10; No. 20; 6267-6273; 10.1021/acs.jpclett.9b02443
Jeong, Pyeonghwa and Kim, Soo-Kyung, et el. (2019) Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment ; ChemMedChem; Vol. 14; No. 20; 1783-1794; 10.1002/cmdc.201900418
Naserifar, Saber and Goddard, William A., III (2019) Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 41; 20257-20258; PMCID PMC6789962; 10.1073/pnas.1913076116
Buss, Joshua A. and Bailey, Gwendolyn A., et el. (2019) CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone ; Journal of the American Chemical Society; Vol. 141; No. 39; 15664-15674; 10.1021/jacs.9b07743
Aryanfar, Asghar and Hoffmann, Michael R., et el. (2019) Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries ; Physical Review E; Vol. 100; No. 4; Art. No. 042801; 10.1103/physreve.100.042801
Cheng, Tao and Jaramillo-Botero, Andres, et el. (2019) First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 37; 18193-18201; PMCID PMC6744898; 10.1073/pnas.1800035115
Abarzhi, Snezhana I. and Ilyin, Daniil V., et el. (2019) Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 37; 18218-18226; PMCID PMC6744915; 10.1073/pnas.1714500115
Abarzhi, Snezhana I. and Goddard, William A., III (2019) Interfaces and mixing: Nonequilibrium transport across the scales ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 37; 18171-18174; PMCID PMC6744842; 10.1073/pnas.1818855116
Ilyin, Daniil V. and Goddard, William A., III, et el. (2019) First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 37; 18202-18208; PMCID PMC6744889; 10.1073/pnas.1701383115
Dec, Bartłomiej and Sobaszek, Michał, et el. (2019) Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization ; Materials; Vol. 12; No. 18; Art. No. 2910; PMCID PMC6766244; 10.3390/ma12182910
Li, Ying and Nomura, Ken-ichi, et el. (2019) Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis ; Computing in Science & Engineering; Vol. 21; No. 5; 64-75; 10.1109/MCSE.2018.110150043
Tang, Bin and He, Yi, et el. (2019) First principles predicting enhanced ductility of boride carbide through magnesium microalloying ; Journal of the American Ceramic Society; Vol. 102; No. 9; 5514-5523; 10.1111/jace.16383
Jouny, Matthew and Lv, Jing-Jing, et el. (2019) Formation of carbon–nitrogen bonds in carbon monoxide electrolysis ; Nature Chemistry; Vol. 11; No. 9; 846-851; 10.1038/s41557-019-0312-z
Aryanfar, Asghar and Goddard, William, III, et el. (2019) Constriction Percolation Model for Coupled Diffusion-Reaction Corrosion of Zirconium in PWR ; Corrosion Science; Vol. 158; Art. No. 108058; 10.1016/j.corsci.2019.06.013
Chen, Liang-Yu and Kuo, Tung-Chun, et el. (2019) Mechanism and kinetics for both thermal and electrochemical reduction of N_2 catalysed by Ru(0001) based on quantum mechanics ; Physical Chemistry Chemical Physics; Vol. 21; No. 32; 17605-17612; 10.1039/c9cp03187a
Merinov, Boris V. and Zybin, Sergey V., et el. (2019) Interface Structure in Li-Metal/[Pyr_(14)][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations ; Journal of Physical Chemistry Letters; Vol. 10; No. 16; 4577-4586; 10.1021/acs.jpclett.9b01515
Choi, Chungseok and Cheng, Tao, et el. (2019) Unique star decahedron Cu nanocatalyst with highly active hydrocarbon production
Geer, Ana and Jia, Xiaofan, et el. (2019) Electrocatalytic water oxidation by a trinuclear copper complex
Holland, Ryan Lynn and Tubbs, Holly M., et el. (2019) Electrocatalytic water oxidation using (bpy)₂Co-based precursors
Flores Espinosa, Michelle M. and Xu, Mingjie, et el. (2019) B2-phase intermetallic palladium copper nanowires enable enhanced electrocatalysis
Zhang, Haochen and Chang, Xiaoxia, et el. (2019) Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane ; Nature Communications; Vol. 10; Art. No. 3340; PMCID PMC6659690; 10.1038/s41467-019-11292-9
Fadel, Eric R. and Faglioni, Francesco, et el. (2019) Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes ; Nature Communications; Vol. 10; Art. No. 3360; PMCID PMC6659707; 10.1038/s41467-019-11317-3
Chen, Yalu and Huang, Yufeng, et el. (2019) Identifying Active Sites for CO₂ Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations ; Journal of the American Chemical Society; Vol. 141; No. 29; 11651-11657; 10.1021/jacs.9b04956
Mcdonald, Molly and Fuller, Jon, et el. (2019) Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening ; Journal of Physical Chemistry C; Vol. 123; No. 28; 17375-17383; 10.1021/acs.jpcc.9b04386
Yam, ChiYung and Mo, Yan, et el. (2019) Equivalent electric circuit of a carbon nanotube based molecular conductor ; 10.48550/arXiv.0801.3914
Strachan, Alejandro and Çağin, Tahir, et el. (2019) First Principles Force Field for Metallic Tantalum ; 10.48550/arXiv.0208027
Jermyn, Adam S. and Tagliabue, Giulia, et el. (2019) Transport of hot carriers in plasmonic nanostructures ; Physical Review Materials; Vol. 3; No. 7; Art. No. 075201; 10.1103/PhysRevMaterials.3.075201
Fu, Ross and Nielsen, Robert J., et el. (2019) DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process ; Journal of Physical Chemistry C; Vol. 123; No. 25; 15674-15684; 10.1021/acs.jpcc.9b04239
Fuller, Jon and Fortunelli, Alessandro, et el. (2019) Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface ; Physical Chemistry Chemical Physics; Vol. 21; No. 21; 11444-11454; 10.1039/c9cp01611b
Li, Jing and Chang, Kuan, et el. (2019) Effectively increased efficiency for electroreduction of carbon monoxide using supported polycrystalline copper powder electrocatalysts ; ACS Catalysis; Vol. 9; No. 6; 4709-4718; 10.1021/acscatal.9b00099
Goddard, William A. (2019) Molecular dynamics simulations of biomacromolecular systems
Li, Mufan and Duanmu, Kaining, et el. (2019) Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis ; Nature Catalysis; Vol. 2; No. 6; 495-503; 10.1038/s41929-019-0279-6
Ilyin, Daniil V. and Fukumoto, Yasuhide, et el. (2019) Stability and flow fields structure for interfacial dynamics with interfacial mass flux ; 10.48550/arXiv.1901.04575
Buckley, Aya K. and Lee, Michelle, et el. (2019) Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO₂ Reduction at Modified Cu Surfaces ; Journal of the American Chemical Society; Vol. 141; No. 18; 7355-7364; 10.1021/jacs.8b13655
Li, Guodong and He, Jiangang, et el. (2019) Dramatically reduced lattice thermal conductivity of Mg_2Si thermoelectric material from nanotwinning ; Acta Materialia; Vol. 169; 9-14; 10.1016/j.actamat.2019.02.041
Qian, Jin and Ye, Yifan, et el. (2019) 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 of the American Chemical Society; Vol. 141; No. 17; 6946-6954; 10.1021/jacs.8b13672
Gao, Yang and Ma, Yanzhang, et el. (2019) Shear driven formation of nano-diamonds at sub-gigapascals and 300 K ; Carbon; Vol. 146; 364-368; 10.1016/j.carbon.2019.02.012
Ye, Yifan and Yang, Hao, et el. (2019) Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper ; Nature Communications; Vol. 10; Art. No. 1875; PMCID PMC6478877; 10.1038/s41467-019-09846-y
Cheng, Tao and Fortunelli, Alessandro, et el. (2019) Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 16; 7718-7722; PMCID PMC6475413; 10.1073/pnas.1821709116
Wang, Hongwei and Morozov, Sergey I., et el. (2019) Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors ; Physical Review B; Vol. 99; No. 16; Art. No. 161202; 10.1103/physrevb.99.161202
Ye, Cai-Chao and An, Qi, et el. (2019) Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β- to δ-HMX ; Journal of Physical Chemistry C; Vol. 123; No. 14; 9231-9236; 10.1021/acs.jpcc.9b01169
Gu, Shunyan and Taylor, Kathleen Hall, et el. (2019) Use of ligand steric properties to control the thermodynamics and kinetics of oxidative addition and reductive elimination with pincer-ligated Rh complexes
Goddard, William Andrew (2019) Quantum mechanics based reaction mechanisms for heterogeneous catalysis: Selective oxidation and ammoxidation of alkanes and NH_3 synthesis
Nielsen, Robert and Huang, Yufeng, et el. (2019) Computational methods for the determination of electrocatalytic mechanisms
Goddard, William Andrew (2019) Reaction mechanisms and design of electrocatalysts: oxygen reduction reaction (ORR), CO_2 reduction reaction (CO_2RR), and oxygen evolution reaction (OER)
Soniat, Marielle and Tesfaye, Meron, et el. (2019) Multiscale modeling of time-dependent CO_2 and N_2 permeation through a glassy polymer at steady and non-steady state
Nielsen, Robert J. and Goddard, William A. (2019) Bonding, mechanism and kinetics of water oxidation over oxide catalysts
Gallo, Adair, Jr. and Farinha, Andreia S. F., et el. (2019) The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface ; Chemical Science; Vol. 10; No. 9; 2566-2577; PMCID PMC6422012; 10.1039/c8sc05538f
Paeth, Matthew and Tyndall, Sam B., et el. (2019) Csp^3-Csp^3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes ; Journal of the American Chemical Society; Vol. 141; No. 7; 3153-3159; 10.1021/jacs.8b12632
Lionetti, Davide and Suseno, Sandy, et el. (2019) Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn₃MO₄ Cubane and Fe₃MO(OH) and Mn₃MO(OH) Clusters ; Inorganic Chemistry; Vol. 58; No. 4; 2336-2345; PMCID PMC6574207; 10.1021/acs.inorgchem.8b02701
Gao, Xiang and Gethers, Matthew, et el. (2019) PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I ; Biochemistry; Vol. 58; No. 6; 575-581; 10.1021/acs.biochem.8b01148
Choi, Chungseok and Cheng, Tao, et el. (2019) A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials ; Advanced Materials; Vol. 31; No. 6; Art. No. 1805405; 10.1002/adma.201805405
Naserifar, Saber and Goddard, William A., III (2019) Liquid water is a dynamic polydisperse branched polymer ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 6; 1998-2003; PMCID PMC6369747; 10.1073/pnas.1817383116
Huang, Yufeng and Kang, Jun, et el. (2019) Density functional theory based neural network force fields from energy decompositions ; Physical Review B; Vol. 99; No. 6; Art. No. 064103; 10.1103/physrevb.99.064103
Qian, Jin and Fortunelli, Alessandro, et el. (2019) Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface ; Journal of Catalysis; Vol. 370; 364-371; 10.1016/j.jcat.2019.01.001
Nalluri, Siva Krishna Mohan and Zhou, Jiawang, et el. (2019) Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State ; Journal of the American Chemical Society; Vol. 141; No. 3; 1290-1303; 10.1021/jacs.8b11201
Bogdanowicz, R. and Ficek, M., et el. (2019) Growth and Isolation of Large Area Boron-Doped Nanocrystalline Diamond Sheets: A Route toward Diamond-on-Graphene Heterojunction ; Advanced Functional Materials; Vol. 29; No. 3; Art. No. 1805242; 10.1002/adfm.201805242
Ilyin, D. V. and Goddard, W. A., III, et el. (2019) Stability of an accelerated hydrodynamic discontinuity ; EPL (Europhysics Letters); Vol. 125; No. 1; Art. No. 14002; 10.1209/0295-5075/125/14002
Demeridou, I. and Paradisanos, I., et el. (2019) Spatially selective reversible charge carrier density tuning in WS_2 monolayers via photochlorination ; 2D Materials; Vol. 6; No. 1; Art. No. 015003; 10.1088/2053-1583/aae45c
An, Qi and Shen, Yidi, et el. (2018) QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis ; Journal of the American Chemical Society; Vol. 140; No. 50; 17702-17710; 10.1021/jacs.8b10499
Huang, Yufeng and Chen, Yalu, et el. (2018) 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 ; ACS Energy Letters; Vol. 3; No. 12; 2983-2988; 10.1021/acsenergylett.8b01933
Chen, Junqi and Nielsen, Robert J., et el. (2018) Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis ; Journal of the American Chemical Society; Vol. 140; No. 49; 17007-17018; 10.1021/jacs.8b07728
Cai, Kang and Lipke, Mark C., et el. (2018) Molecular Russian dolls ; Nature Communications; Vol. 9; Art. No. 5275; PMCID PMC6288134; 10.1038/s41467-018-07673-1
Kwon, Soonho and Naserifar, Saber, et el. (2018) The Polarizable Charge Equilibration Model for Transition-Metal Elements ; Journal of Physical Chemistry A; Vol. 122; No. 48; 9350-9358; 10.1021/acs.jpca.8b07290
Huang, Yufeng and Nielsen, Robert J., et el. (2018) The Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS_2 Using Grand Canonical Potential Kinetics ; Journal of the American Chemical Society; Vol. 140; No. 48; 16773-16782; 10.1021/jacs.8b10016
Li, Guodong and An, Qi, et el. (2018) Mechanical softening of thermoelectric semiconductor Mg_2Si from nanotwinning ; Scripta Materialia; Vol. 157; 90-94; 10.1016/j.scriptamat.2018.08.002
Brooks, Daniel J. and Merinov, Boris V., et el. (2018) Atomistic Description of Ionic Diffusion in PEO-LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration ; Macromolecules; Vol. 51; No. 21; 8987-8995; 10.1021/acs.macromol.8b01753
Liu, Kuang and Tiwari, Subodh, et el. (2018) Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials ; ISBN 978-1-7281-0176-7; 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA); 41-48; 10.1109/ScalA.2018.00009
Ilyin, D. V. and Fukumoto, Y., et el. (2018) Analysis of dynamics, stability, and flow fields' structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method ; Physics of Plasmas; Vol. 25; No. 11; Art. No. 112105; 10.1063/1.5008648
Faglioni, Francesco and Merinov, Boris, et el. (2018) Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance ; Physical Chemistry Chemical Physics; Vol. 20; No. 41; 26098-26104; 10.1039/C8CP05440A
Naserifar, Saber and Goddard, William A., III (2018) The quantum mechanics-based polarizable force field for water simulations ; Journal of Chemical Physics; Vol. 149; No. 17; Art. No. 174502; 10.1063/1.5042658
Shi, Yi and Cai, Kang, et el. (2018) Selective Extraction of C_(70) by a Tetragonal Prismatic Porphyrin Cage ; Journal of the American Chemical Society; Vol. 140; No. 42; 13835-13842; 10.1021/jacs.8b08555
Wang, Yuping and Cheng, Tao, et el. (2018) The Neighboring Component Effect in a Tristable [2]Rotaxane ; Journal of the American Chemical Society; Vol. 140; No. 42; 13827-13834; 10.1021/jacs.8b08519
Guo, Dezhou and Song, Shuangxi, et el. (2018) Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide ; Physical Review Letters; Vol. 121; No. 14; Art. No. 145504; 10.1103/PhysRevLett.121.145504
Khan, Atta U. and Etzold, Anthony M., et el. (2018) Locating Si atoms in Si-Doped Boron Carbide: a Route to Understand Amorphization Mitigation Mechanism ; Acta Materialia; Vol. 157; 106-113; 10.1016/j.actamat.2018.07.021
Wang, Lu and Goddard, William A., III, et el. (2018) In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution ; Journal of Physical Chemistry C; Vol. 122; No. 36; 20918-20922; 10.1021/acs.jpcc.8b07380
Kachmar, Ali and Goddard, William A., III (2018) Free Energy Landscape of Sodium Solvation into Graphite ; Journal of Physical Chemistry C; Vol. 122; No. 35; 20064-20072; 10.1021/acs.jpcc.8b04782
Fadel, Eric R. and Faglioni, Francesco, et el. (2018) Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes ; 10.26434/chemrxiv.6889160.v1
Li, Guodong and An, Qi, et el. (2018) Ductile deformation mechanism in semiconductor α-Ag_(2)S ; npj Computational Materials; Vol. 4; No. 1; Art. No. 44; 10.1038/s41524-018-0100-0
Liu, Zhichang and Frasconi, Marco, et el. (2018) A Mixed-Valence Superstructure Assembled from A Mixed-Valence Host-Guest Complex ; Journal of the American Chemical Society; Vol. 140; No. 30; 9387-9391; 10.1021/jacs.8b05322
Lum, Yanwei and Cheng, Tao, et el. (2018) Electrochemical CO reduction builds solvent water into oxygenate products ; Journal of the American Chemical Society; Vol. 140; No. 30; 9337-9340; 10.1021/jacs.8b03986
Goddard, William (2018) Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts - A tribute to Robert Grasselli
Schwartz, Nichole and Boaz, Nicholas, et el. (2018) Hypervalent iodine oxides and chloride for the conversion of light alkanes to mono-functionalized products: A radical-based process for selective partial oxidation
Sibener, Leah V. and Fernandes, Ricardo A., et el. (2018) Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding ; Cell; Vol. 174; No. 3; 672-687; PMCID PMC6140336; 10.1016/j.cell.2018.06.017
Li, Guodong and An, Qi, et el. (2018) Determining ideal strength and failure mechanism of thermoelectric CuInTe_2 through quantum mechanics ; Journal of Materials Chemistry A; Vol. 6; No. 25; 11743-11750; 10.1039/C8TA03837F
Yu, Fangqun and Zhou, Haiqing, et el. (2018) High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting ; Nature Communications; Vol. 9; Art. No. 2551; PMCID PMC6026163; 10.1038/s41467-018-04746-z
Cheng, Tao and Wang, Lu, et el. (2018) Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH ; Journal of the American Chemical Society; Vol. 140; No. 25; 7787-7790; 10.1021/jacs.8b04006
Wang, Zhijiang and Wu, Lina, et el. (2018) Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates ; Journal of Physical Chemistry Letters; Vol. 9; No. 11; 3057-3061; 10.1021/acs.jpclett.8b00959
Shin, Hyeyoung and Xiao, Hai, et el. (2018) In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction ; Journal of the American Chemical Society; Vol. 140; No. 22; 6745-6748; 10.1021/jacs.8b02225
Xiao, Hai and Shin, Hyeyoung, et el. (2018) Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 115; No. 23; 5872-5877; PMCID PMC6003342; 10.1073/pnas.1722034115
Nielsen, Robert J. and Huang, Yufeng, et el. (2018) Mechanistic insights from sulfide and oxide catalysts
Qian, Jin and An, Qi, et el. (2018) Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface ; Journal of the American Chemical Society; Vol. 140; No. 20; 6288-6297; 10.1021/jacs.7b13409
Yang, Xiaokun and Goddard, William A., III, et el. (2018) Asymmetric twins in boron rich boron carbide ; Physical Chemistry Chemical Physics; Vol. 20; No. 19; 13340-13347; 10.1039/c8cp01429a
Kwak, Seung-Hwa and Shin, Seungheon, et el. (2018) Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells ; European Journal of Medicinal Chemistry; Vol. 151; 462-481; 10.1016/j.ejmech.2018.03.023
Fan, Xiujun and Liu, Yuanyue, et el. (2018) Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting ; Nature Communications; Vol. 9; Art. No. 1809; PMCID PMC5935708; 10.1038/s41467-018-04248-y
Salah, Marwa Ben Haj and Han, Si-Ping, et el. (2018) Redox Sensitive Metastable DNA Junctions for Multivalent Delivery of Therapeutics ; Molecular Therapy; Vol. 26; No. 5; 145; 10.1016/j.ymthe.2018.05.001
Ladewig, Chad and Cheng, Tao, et el. (2018) Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy ; Journal of Materials Chemistry C; Vol. 6; No. 15; 4225-4233; 10.1039/c8tc00178b
Schwartz, Nichole A. and Boaz, Nicholas C., et el. (2018) Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection ; ACS Catalysis; Vol. 8; No. 4; 3138-3149; 10.1021/acscatal.7b04397
Yang, Shuhua and Liu, Yuanyue, et el. (2018) Oxygen-Vacancy Abundant Ultrafine Co₃O₄/Graphene Composites for High-Rate Supercapacitor Electrodes ; Advanced Science; Vol. 5; No. 4; Art. No. 1700659; PMCID PMC5908357; 10.1002/advs.201700659
Wang, Yixiu and Qiu, Gang, et el. (2018) Field-effect transistors made from solution-grown two-dimensional tellurene ; Nature Electronics; Vol. 1; No. 4; 228-236; 10.1038/s41928-018-0058-4
Zhou, Tingting and Cheng, Tao, et el. (2018) Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics ; Journal of Materials Chemistry A; Vol. 6; No. 12; 5082-5097; 10.1039/C7TA10998A
Kim, In and Pascal, Tod A., et el. (2018) pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics ; Macromolecules; Vol. 51; No. 6; 2187-2194; 10.1021/acs.macromol.7b02573
Shankar, Vishnu and Goddard, William A., III, et el. (2018) The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist ; Journal of Chemical Theory and Computation; Vol. 14; No. 3; 1624-1642; 10.1021/acs.jctc.7b00842
Wang, Chen and He, Qiyuan, et el. (2018) Monolayer atomic crystal molecular superlattices ; Nature; Vol. 555; No. 7695; 231-236; 10.1038/nature25774
Li, Guodong and Aydemir, Umut, et el. (2018) Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness ; Acta Materialia; Vol. 149; 341-349; 10.1016/j.actamat.2018.02.063
Gunnoe, T. and Groves, John, et el. (2018) Conversion of light alkanes to alkyl esters and chlorides using iodine oxides and chlorides: Radical versus non-radical pathways
Cheng, Tao and Wang, Zhijiang, et el. (2018) Nature of the active sites for carbon dioxide reduction on metal nanoparticles: suggestions for optimizing performance
Goddard, William A. (2018) What Bob Parr has wrought: Quantum mechanics based reaction mechanisms for electrocatalysis
Schwartz, Nichole and Kalman, Steven, et el. (2018) Photolytic conversion of light alkanes to alkyl esters by iodine oxides and chloride salts in non-superacidic media
Li, Guodong and Hao, Shiqiang, et el. (2018) Grain Boundaries Softening Thermoelectric Oxide BiCuSeO ; ACS Applied Materials & Interfaces; Vol. 10; No. 7; 6772-6777; 10.1021/acsami.7b19501
Zhou, Tingting and Zybin, Sergey V., et el. (2018) Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics ; Physical Chemistry Chemical Physics; Vol. 20; No. 6; 3953-3969; 10.1039/C7CP07321F
Wang, Lu and Xiao, Hai, et el. (2018) Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites ; Journal of the American Chemical Society; Vol. 140; No. 6; 1994-1997; 10.1021/jacs.7b12028
Yang, Xiaokun and Coleman, Shawn P., et el. (2018) Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide ; ACS Applied Materials & Interfaces; Vol. 10; No. 5; 5072-5080; 10.1021/acsami.7b16782
Yang, Xiaokun and Goddard, William A., III, et el. (2018) The Structure and Properties of Boron-Very-Rich Boron Carbides: B_(12) Icosahedra Linked through Bent CBB Chains ; Journal of Physical Chemistry C; Vol. 122; No. 4; 2448-2453; 10.1021/acs.jpcc.7b11767
Zhang, Haochen and Goddard, William A., III, et el. (2018) 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 ; Physical Chemistry Chemical Physics; Vol. 20; No. 4; 2549-2557; 10.1039/c7cp08153g
Aryanfar, Asghar and Brooks, Daniel J., et el. (2018) Theoretical pulse charge for the optimal inhibition of growing dendrites ; MRS Advances; Vol. 3; No. 22; 1201-1207; 10.1557/adv.2018.97
Oppenheim, Julius J. and Naserifar, Saber, et el. (2018) 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 of Physical Chemistry A; Vol. 122; No. 2; 639-645; 10.1021/acs.jpca.7b06612
Liu, Yuanyue and Wu, Wenzhuo, et el. (2018) Tellurium: Fast Electrical and Atomic Transport along Weak Interaction Direction ; Journal of the American Chemical Society; Vol. 140; No. 2; 550-553; 10.1021/jacs.7b09964
Soniat, Marielle and Tesfaye, Meron, et el. (2018) Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes ; Polymer; Vol. 134; 125-142; 10.1016/j.polymer.2017.11.055
Yu, Ted H. and Merinov, Boris V., et el. (2018) Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells ; ISBN 9781119196051; The Chemistry of Membranes Used in Fuel Cells: Degradation and Stabilization; 241-269; 10.1002/9781119196082.ch10
Griffith, Adam R. and Rogers, Claude J., et el. (2017) Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 52; 13697-13702; PMCID PMC5748211; 10.1073/pnas.1715093115
Aryanfar, Asghar and Cheng, Tao, et el. (2017) Bulk Properties of Amorphous Lithium Dendrites ; ECS Transactions; Vol. 80; No. 10; 365-370; 10.1149/08010.0365ecst
Li, Guodong and Aydemir, Umut, et el. (2017) Micro- and Macro- Mechanical Properties of Thermoelectric Lead Chalcogenides ; ACS Applied Materials & Interfaces; Vol. 9; No. 46; 40488-40496; 10.1021/acsami.7b15651
Nidzworski, Dawid and Siuzdak, Katarzyna, et el. (2017) A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond ; Scientific Reports; Vol. 7; Art. No. 15707; PMCID PMC5691202; 10.1038/s41598-017-15806-7
Fan, Zheng and Xiao, Hai, et el. (2017) Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates ; Joule; Vol. 1; No. 3; 548-562; 10.1016/j.joule.2017.08.005
Ly, Quang and Merinov, Boris V., et el. (2017) The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges ; Journal of Physical Chemistry C; Vol. 121; No. 44; 24408-24417; 10.1021/acs.jpcc.7b07405
Sun, Kun and Cheng, Tao, et el. (2017) Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell Nanoparticles ; Journal of the American Chemical Society; Vol. 139; No. 44; 15608-15611; 10.1021/jacs.7b09251
O'Leary, Willis C. and Goddard, William A., III, et el. (2017) The Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst ; Journal of Physical Chemistry C; Vol. 121; No. 43; 24069-24076; 10.1021/acs.jpcc.7b07881
Lam, Yan Choi and Nielsen, Robert J., et el. (2017) The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory ; Dalton Transactions; Vol. 46; No. 37; 12507-12515; 10.1039/c7dt02300f
Johnson, Samantha I. and Gray, Harry B., et el. (2017) Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst ; Inorganic Chemistry; Vol. 56; No. 18; 11375-11386; 10.1021/acs.inorgchem.7b01698
Sun, Junling and Liu, Zhichang, et el. (2017) Mechanical Bond-Protected Air-Stable Radicals ; Journal of the American Chemical Society; Vol. 139; No. 36; 12704-12709; 10.1021/jacs.7b06857
Dong, Sijia S. and Goddard, William A., III, et el. (2017) Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods ; ISBN 9780128133194; G Protein-Coupled Receptors Part A; 173-186; 10.1016/bs.mcb.2017.07.009
Cheng, Tao and Xiao, Hai, et el. (2017) Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance ; Journal of the American Chemical Society; Vol. 139; No. 34; 11642-11645; 10.1021/jacs.7b03300
Li, Guodong and Aydemir, Umut, et el. (2017) Superstrengthening Bi_2Te_3 through Nanotwinning ; Physical Review Letters; Vol. 119; No. 8; Art. No. 085501; 10.1103/PhysRevLett.119.085501
Khiabani, N. P. and Bahramian, A., et el. (2017) Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study ; Colloids and Surfaces A: Physicochemical and Engineering Aspects; Vol. 527; 70-80; 10.1016/j.colsurfa.2017.05.019
Olanipekun, Opeyemi and Ladewig, Chad, et el. (2017) Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications ; Semiconductor Science and Technology; Vol. 32; No. 9; Art. No. 095011; 10.1088/1361-6641/aa7c58
An, Qi and Goddard, William A., III (2017) Ductility in Crystalline Boron Subphosphide (B_(12)P_2) for Large Strain Indentation ; Journal of Physical Chemistry C; Vol. 121; No. 30; 16644-16649; 10.1021/acs.jpcc.7b05429
Arias, Gabriel and Humphrey, Nicholas, et el. (2017) DFT simulation of nitrogen-doped graphene as an ORR catalyst in fuel cells
Goddard, William (2017) Reaction mechanisms in heterogeneous catalysis and electrocatalysis involving cooperation between different sites from quantum mechanics
Humphrey, Nicholas and Rodriguez, Roberto, et el. (2017) DFT simulation of edge halogenated nanosheets as an ORR catalyst in fuel cells
Yu, Ted and Quang, Ly, et el. (2017) Comparing the oxygen reduction reaction on armchair and zigzag edges from quantum mechanics
Goddard, William (2017) Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO
Schwartz, Nichole and Fortman, George, et el. (2017) Selective partial oxidation of light alkanes using iodine oxides and halides
Gunnoe, T. and Groves, John, et el. (2017) Partial oxidation of light alkanes by iodine oxides
Kwac, Kijeong and Kim, In, et el. (2017) Multilayer Two-Dimensional Water Structure Confined in MoS_2 ; Journal of Physical Chemistry C; Vol. 121; No. 29; 16021-16028; 10.1021/acs.jpcc.7b05153
Cheng, Tao and Huang, Yufeng, et el. (2017) Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles ; Journal of Physical Chemistry Letters; Vol. 8; No. 14; 3317-3320; 10.1021/acs.jpclett.7b01335
Li, Guodong and Aydemir, Umut, et el. (2017) Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics ; Journal of Physics D: Applied Physics; Vol. 50; No. 27; Art. No. 274002; 10.1088/1361-6463/aa7625
Favaro, Marco and Xiao, Hai, et el. (2017) Subsurface oxide plays a critical role in CO₂ activation by Cu(111) surfaces to form chemisorbed CO₂, the first step in reduction of CO₂ ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6706-6711; PMCID PMC5495248; 10.1073/pnas.1701405114
Xiao, Hai and Goddard, William A., et el. (2017) Cu metal embedded in oxidized matrix catalyst to promote CO₂ activation and CO dimerization for electrochemical reduction of CO₂ ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6685-6688; PMCID PMC5495255; 10.1073/pnas.1702405114
Abidi, Irfan H. and Liu, Yuanyue, et el. (2017) Regulating Top-Surface Multilayer/Single-Crystal Graphene Growth by "Gettering" Carbon Diffusion at Backside of the Copper Foil ; Advanced Functional Materials; Vol. 27; No. 23; Art. No. 1700121; 10.1002/adfm.201700121
Zhou, Haiqing and Yu, Fang, et el. (2017) Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts ; Energy and Environmental Science; Vol. 10; No. 6; 1487-1492; 10.1039/c7ee00802c
An, Qi and Goddard, William A., III (2017) Improved Ductility of B_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip ; Journal of Physical Chemistry C; Vol. 121; No. 21; 11831-11838; 10.1021/acs.jpcc.7b01761
Liu, Wei and Cheng, Mu-Jeng, et el. (2017) Probing the C-O bond-formation step in metalloporphyrin catalyzed C-H oxygenation reactions ; ACS Catalysis; Vol. 7; No. 6; 4182-4188; 10.1021/acscatal.7b00655
Cheng, Tao and Merinov, Boris V., et el. (2017) Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li_6PS_5Cl-Electrolyte Interface ; ACS Energy Letters; Vol. 2017; No. 2; 1454-1459; 10.1021/acsenergylett.7b00319
Li, Guodong and Aydemir, Umut, et el. (2017) Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds ; Journal of Materials Chemistry A; No. 19; 9050-9059; 10.1039/c7ta02080e
Li, Guodong and Aydemir, Umut, et el. (2017) Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb_3 ; Chemistry of Materials; Vol. 29; No. 9; 3999-4007; 10.1021/acs.chemmater.7b00559
Trzaskowski, B. and Goddard, W. A., et el. (2017) Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts ; Molecular Catalysis; Vol. 433; 313-320; 10.1016/j.mcat.2016.12.018
Goddard, William A. (2017) First-principles based multiscale multiparadigm methods with applications to complex material
Cheng, Tao and Xiao, Hai, et el. (2017) Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water
Naserifar, Saber and Brooks, Daniel J., et el. (2017) Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids ; Journal of Chemical Physics; Vol. 146; No. 12; Art. No. 124117; 10.1063/1.4978891
Gong, Xirui and Young, Ryan M., et el. (2017) Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane ; Journal of the American Chemical Society; Vol. 139; No. 11; 4107-4116; 10.1021/jacs.6b13223
Lipke, Mark C. and Cheng, Tao, et el. (2017) Size-Matched Radical Multivalency ; Journal of the American Chemical Society; Vol. 139; No. 11; 3986-3998; 10.1021/jacs.6b09892
Sundararaman, Ravishankar and Goddard, William A., III, et el. (2017) Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry ; Journal of Chemical Physics; Vol. 146; No. 11; Art. No. 114104; 10.1063/1.4978411
Ye, Ruquan and Liu, Yuanyue, et el. (2017) Non-conventional fluorescent biogenic and synthetic polymers without aromatic rings ; Polymer Chemistry; Vol. 8; No. 10; 1722-1727; 10.1039/c7py00154a
Li, Guodong and Aydemir, Umut, et el. (2017) Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe ; Chemistry of Materials; Vol. 29; No. 5; 2382-2389; 10.1021/acs.chemmater.7b00279
An, Qi and Goddard, William A., III (2017) Nanotwins soften boron-rich boron carbide (B_(13)C_2) ; Applied Physics Letters; Vol. 110; No. 11; Art. No. 111902; 10.1063/1.4978644
Kim, Soo-Kyung and Chen, Yalu, et el. (2017) Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 10; 2568-2573; PMCID PMC5347580; 10.1073/pnas.1700001114
An, Qi and Reddy, K. Madhav, et el. (2017) An et al. Reply ; Physical Review Letters; Vol. 118; No. 8; Art. No. 089602; 10.1103/PhysRevLett.118.089602
Brown, Ana M. and Sundararaman, Ravishankar, et el. (2017) Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles ; Physical Review Letters; Vol. 118; No. 8; Art. No. 087401; 10.1103/PhysRevLett.118.087401
Cheng, Tao and Xiao, Hai, et el. (2017) Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 8; 1795-1800; PMCID PMC5338443; 10.1073/pnas.1612106114
Cheng, Tao and Goddard, William A., III, et el. (2017) Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells ; Physical Chemistry Chemical Physics; Vol. 19; No. 4; 2666-2673; 10.1039/c6cp08055c
Fan, Xiujun and Liu, Yuanyue, et el. (2017) Atomic H-Induced Mo_2C Hybrid as an Active and Stable Bifunctional Electrocatalyst ; ACS Nano; Vol. 11; No. 1; 384-394; 10.1021/acsnano.6b06089
Ping, Yuan and Nielsen, Robert J., et el. (2017) The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO_2 (110) Surface ; Journal of the American Chemical Society; Vol. 139; No. 1; 149-155; 10.1021/jacs.6b07557
Xiao, Hai and Cheng, Tao, et el. (2017) Atomistic Mechanisms Underlying Selectivities in C_1 and C_2 Products from Electrochemical Reduction of CO on Cu(111) ; Journal of the American Chemical Society; Vol. 139; No. 1; 130-136; 10.1021/jacs.6b06846
Sun, Songmei and An, Qi, et el. (2017) Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots ; Journal of Materials Chemistry A; Vol. 5; No. 1; 201-209; 10.1039/C6TA09275F
Fu, Ross and Goddard, William A., III, et el. (2017) Computational design of a pincer phosphinito vanadium ((OPO)V) propane monoxygenation homogeneous catalyst based on the reduction-coupled oxo activation (ROA) mechanism ; ACS Catalysis; Vol. 7; No. 1; 356-364; 10.1021/acscatal.6b02781
Chen, David Z. and An, Qi, et el. (2017) Ordering and dimensional crossovers in metallic glasses and liquids ; Physical Review B; Vol. 95; No. 2; Art. No. 024103; 10.1103/PhysRevB.95.024103
Webster-Gardiner, Michael S. and Piszel, Paige E., et el. (2017) Electrophilic Rh^I catalysts for arene H/D exchange in acidic media: evidence for an electrophilic aromatic substitution mechanism ; Journal of Molecular Catalysis A: Chemical; Vol. 426; 381-388; 10.1016/j.molcata.2016.07.045
Li, Mufan and Zhao, Zipeng, et el. (2016) Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction ; Science; Vol. 354; No. 6318; 1414-1419; 10.1126/science.aaf9050
An, Qi and Goddard, William A., III, et el. (2016) Superstrength through Nanotwinning ; Nano Letters; Vol. 16; No. 12; 7573-7579; 10.1021/acs.nanolett.6b03414
Beatty, John and Cheng, Tao, et el. (2016) Nucleation of Graphene Layers On Magnetic Oxides: Co_3O_4(111) and Cr_2O_3(0001) from Theory and Experiment ; Journal of Physical Chemistry Letters; Vol. 2017; No. 8; 188-192; 10.1021/acs.jpclett.6b02325
Liu, Yuanyue and Xiao, Hai, et el. (2016) Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes ; Journal of the American Chemical Society; Vol. 138; No. 49; 15853-15856; 10.1021/jacs.6b10834
Li, Guodong and Hao, Shiqiang, et el. (2016) Structure and Failure Mechanism of the Thermoelectric CoSb_3/TiCoSb Interface ; ACS Applied Materials & Interfaces; Vol. 8; No. 46; 31968-31977; 10.1021/acsami.6b07320
Faglioni, Francesco and Merinov, Boris V., et el. (2016) Room Temperature Lithium Phases from Density Functional Theory ; Journal of Physical Chemistry C; Vol. 120; No. 48; 27104-27108; 10.1021/acs.jpcc.6b08168
Yu, Ted H. and Torres, Randy, et el. (2016) Elucidating Challenges of Reactions with Correlated Reactant and Product Binding Energies on an Example of Oxygen Reduction Reaction ; Journal of Molecular Catalysis A: Chemical; Vol. 423; 449-456; 10.1016/j.molcata.2016.07.008
Cheng, Tao and Xiao, Hai, et el. (2016) 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 of the American Chemical Society; Vol. 138; No. 42; 13802-13805; 10.1021/jacs.6b08534
Xie, Kelvin Y. and An, Qi, et el. (2016) Breaking the icosahedra in boron carbide ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 43; 12012-12016; PMCID PMC5087016; 10.1073/pnas.1607980113
Li, Guodong and An, Qi, et el. (2016) Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering ; Journal of Materials Chemistry A; Vol. 4; No. 38; 14625-14636; 10.1039/c6ta04123j
Johnson, Samantha I. and Nielsen, Robert J., et el. (2016) Selectivity for HCO₂^– over H₂ in the Electrochemical Catalytic Reduction of CO₂ by (POCOP)IrH₂ ; ACS Catalysis; Vol. 6; No. 10; 6362-6371; 10.1021/acscatal.6b01755
Kelber, Jeffry and Jones, Jessica, et el. (2016) Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces ; ISBN 978-1-4673-9719-3; 2016 13th IEEE International Conference on Solid-State and Integrated Circuit Technology (ICSICT); 470-473; 10.1109/ICSICT.2016.7998954
Cheng, Mu-Jeng and Goddard, William A., III (2016) The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo–V–Nb–Te Mixed Metal Oxides: Suggestions for Improved Catalysts ; Topics in Catalysis; Vol. 59; No. 17; 1506-1517; 10.1007/s11244-016-0669-9
Narang, Prineha and Sundararaman, Ravishankar, et el. (2016) Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems ; Journal of Physical Chemistry C; Vol. 120; No. 37; 21056-21062; 10.1021/acs.jpcc.6b03463
Bag, Saientan and Mogurampelly, Santosh, et el. (2016) Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension ; Nanoscale; Vol. 8; No. 35; 16044-16052; 10.1039/C6NR03418G
Sementa, Luca and Andreussi, Oliviero, et el. (2016) Catalytic activity of Pt_(38) in the oxygen reduction reaction from first-principles simulations ; Catalysis Science and Technology; Vol. 2016; No. 18; 6901-6909; 10.1039/C6CY00750C
Zhou, Haiqing and Yu, Fang, et el. (2016) Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam ; Nature Communications; Vol. 7; Art. No. 12765; PMCID PMC5028416; 10.1038/ncomms12765
An, Qi and Qian, Jin, et el. (2016) The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves ; Journal of Materials Chemistry A; Vol. 2016; No. 31; 12036-12045; 10.1039/C6TA03669D
An, Qi and Reddy, K. Madhav, et el. (2016) New Ground-State Crystal Structure of Elemental Boron ; Physical Review Letters; Vol. 117; No. 8; Art. No. 085501; 10.1103/PhysRevLett.117.085501
Fernando, Isurika R. and Frasconi, Marco, et el. (2016) Sliding-Ring Catenanes ; Journal of the American Chemical Society; Vol. 138; No. 32; 10214-10225; 10.1021/jacs.6b04982
Brown, Ana M. and Sundararaman, Ravishankar, et el. (2016) Ab initio phonon coupling and optical response of hot electrons in plasmonic metals ; Physical Review B; Vol. 94; No. 7; Art. No. 075120; 10.1103/PhysRevB.94.075120
An, Qi and Reddy, K. Madhav, et el. (2016) Nanotwinned Boron Suboxide (B_6O): New Ground State of B_6O ; Nano Letters; Vol. 16; No. 7; 4236-4242; 10.1021/acs.nanolett.6b01204
Cheng, Chuyang and Cheng, Tao, et el. (2016) Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes ; Journal of the American Chemical Society; Vol. 138; No. 26; 8288-8300; 10.1021/jacs.6b04343
Chen, David Z. and An, Qi, et el. (2016) Percolation structure in metallic glasses and liquids ; 10.48550/arXiv.1601.02057
Pham, Hung and Hui, Hongxiang, et el. (2016) A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells ; Biochemical and Biophysical Research Communications; Vol. 475; No. 3; 295-300; PMCID PMC4918516; 10.1016/j.bbrc.2016.04.149
Fuller, Jack T. and Butler, Steven, et el. (2016) Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions ; ACS Catalysis; Vol. 6; No. 7; 4312-4322; 10.1021/acscatal.6b00226
An, Qi and Samwer, Konrad, et el. (2016) How the toughness in metallic glasses depends on topological and chemical heterogeneity ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 26; 7053-7058; PMCID PMC4932989; 10.1073/pnas.1607506113
O'Reilly, Matthew E. and Johnson, Samantha I., et el. (2016) Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids ; Organometallics; Vol. 35; No. 12; 2053-2056; 10.1021/acs.organomet.6b00285
Dong, Sijia S. and Goddard, William A., III, et el. (2016) Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation ; Biophysical Journal; Vol. 110; No. 12; 2618-2629; PMCID PMC4919603; 10.1016/j.bpj.2016.04.028
Mendoza-Cortés, José L. and An, Qi, et el. (2016) Prediction of the Crystal Packing of Di-Tetrazine-Tetroxide (DTTO) Energetic Material ; Journal of Computational Chemistry; Vol. 37; No. 2; 163-167; 10.1002/jcc.23893
Wen, Xin and Wang, Sen, et el. (2016) Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 24; 6683-6688; PMCID PMC4914155; 10.1073/pnas.1601519113
Aguirre Quintana, Luis M. and Johnson, Samantha I., et el. (2016) Proton–hydride tautomerism in hydrogen evolution catalysis ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 23; 6409-6414; PMCID PMC4988566; 10.1073/pnas.1606018113
Jiang, Shaojie and Fang, Yanan, et el. (2016) Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite ; Angewandte Chemie International Edition; Vol. 55; No. 22; 6540-6544; 10.1002/anie.201601788
Liu, Yuanyue and Xiao, Hai, et el. (2016) Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects ; Nano Letters; Vol. 16; No. 5; 3335-3340; 10.1021/acs.nanolett.6b00964
Kim, Jeong-hyun and Kim, Soo-Kyung, et el. (2016) Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors ; Journal of Molecular Graphics and Modelling; Vol. 66; 115-122; 10.1016/j.jmgm.2016.03.014
Li, Guodong and Bajaj, Saurabh, et el. (2016) p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-Rings ; Chemistry of Materials; Vol. 28; No. 7; 2172-2179; 10.1021/acs.chemmater.6b00112
Liu, Yuanyue and Merinov, Boris V., et el. (2016) Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 14; 3735-3739; PMCID PMC4833228; 10.1073/pnas.1602473113
An, Qi and Reddy, K. Madhav, et el. (2016) Nucleation of amorphous shear bands at nanotwins in boron suboxide ; Nature Communications; Vol. 7; No. 3; Art. No. 11001; PMCID PMC4804168; 10.1038/ncomms11001
Meng, Xiangying and Wang, Lu, et el. (2016) Discovery of Fe_2 =P-Type Ti(Zr/Hf)_2O_6 Photocatalysts toward Water Splitting ; Chemistry of Materials; Vol. 28; No. 5; 1335-1342; 10.1021/acs.chemmater.5b04256
Crowley, Jason M. and Tahir-Kheli, Jamil, et el. (2016) Resolution of the Band Gap Prediction Problem for Materials Design ; Journal of Physical Chemistry Letters; Vol. 2016; No. 7; 1198-1203; 10.1021/acs.jpclett.5b02870
Cai, Y. and Huang, J. Y., et el. (2016) Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation ; Journal of Physical Chemistry Letters; Vol. 7; No. 5; 806-810; 10.1021/acs.jpclett.5b02798
Dong, Sijia S. and Abrol, Ravinder, et el. (2016) Towards an energy landscape of G protein-coupled receptor (GPCR) activation using hybrid methods
Luo, Shi and Eisler, Carissa, et el. (2016) Suppression of surface recombination in CuInSe_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation ; Acta Materialia; Vol. 106; 171-181; 10.1016/j.actamat.2016.01.021
Goddard, William and An, Qi, et el. (2016) Detailed reaction mechanisms for heterogeneous catalysis
Lam, Yan Choi and Nielsen, Robert J., et el. (2016) Electrochemical CO2 reduction catalyzed by Mn catalysts: DFT investigations point to strategies for overpotential reduction and activity improvement
Goddard, William and Cheng, Tao, et el. (2016) Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces
Nielsen, Robert J. and Cheng, Mujeng, et el. (2016) Metal-carbon bond functionalization in the context of methane oxidation
Chen, D. and Shi, C., et el. (2016) Fractal arrangement of atomic structures in metallic glasses
Cvicek, Vaclav and Goddard, William A., III, et el. (2016) Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications ; PLOS Computational Biology; Vol. 12; No. 3; Art. No. e1004805; PMCID PMC4814114
Johnson, Samantha I. and Corona, Sydney L., et el. (2016) DFT study of an unusual proton-relay role for Cp* in hydrogen evolution catalysis
Wang, Yuping and Frasconi, Marco, et el. (2016) Oligorotaxane Radicals under Orders ; ACS Central Science; Vol. 2; No. 2; 89-98; PMCID PMC4827492; 10.1021/acscentsci.5b00377
Hartlieb, Karel J. and Liu, Wei-Guang, et el. (2016) Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene ; Chemistry: a European Journal; Vol. 22; No. 8; 2736-2745; 10.1002/chem.201502157
Naserifar, Saber and Zybin, Sergey, et el. (2016) 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 of Materials Chemistry A; Vol. 4; No. 4; 1264-1276; 10.1039/C5TA06426K
Scott, Caitlin E. and Ahn, Kwang H., et el. (2016) Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor ; Journal of Chemical Information and Modeling; Vol. 56; No. 1; 201-212; PMCID PMC4863456; 10.1021/acs.jcim.5b00581
Guo, Dezhou and Zybin, Sergey V., et el. (2016) Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics ; Physical Chemistry Chemical Physics; Vol. 18; No. 3; 2015-2022; 10.1039/C5CP04516A
Xiao, Hai and Cheng, Tao, et el. (2016) Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) ; Journal of the American Chemical Society; Vol. 138; No. 2; 483-486; 10.1021/jacs.5b11390
Li, Guodong and An, Qi, et el. (2016) Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3 ; Acta Materialia; Vol. 103; 775-780; 10.1016/j.actamat.2015.11.021
Tsai, Ho-Cheng and Morozov, Sergey I., et el. (2016) First-Principles Modeling of Ni_4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming ; Journal of Physical Chemistry C; Vol. 120; No. 1; 207-214; 10.1021/acs.jpcc.5b06847
Brown, Ana M. and Sundararaman, Ravishankar, et el. (2016) Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry ; ACS Nano; Vol. 10; No. 1; 957-966; 10.1021/acsnano.5b06199
Kim, Soo-Kyung and Goddard III, William A. (2016) Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands ; 10.4018/978-1-5225-0362-0.ch006
Cheng, Tao and Xiao, Hai, et el. (2016) The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces ; Preprints - American Chemical Society, Division of Energy & Fuels; Vol. 61; No. 1; 304
Pudar, Sanja and Goddard, William A., III (2015) Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates ; Journal of Physical Chemistry C; Vol. 119; No. 49; 27370-27381; 10.1021/acs.jpcc.5b06224
Ping, Yuan and Sundararaman, Ravishankar, et el. (2015) Solvation effects on the band edge positions of photocatalysts from first principles ; Physical Chemistry Chemical Physics; Vol. 17; No. 45; 30499-30509; 10.1039/c5cp05740j
Cheng, Tao and Xiao, Hai, et el. (2015) 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 of Physical Chemistry Letters; Vol. 6; No. 23; 4767-4773; 10.1021/acs.jpclett.5b02247
Gethers, Matthew L. and Thomas, John C., et el. (2015) Holey Graphene as a Weed Barrier for Molecules ; ACS Nano; Vol. 9; No. 11; 10909-10915; 10.1021/acsnano.5b03936
Teo, Ruijie D. and Dong, Sijia S., et el. (2015) Computational predictions of corroles as a class of Hsp90 inhibitors ; Molecular BioSystems; Vol. 11; No. 11; 2907-2914; 10.1039/c5mb00352k
Xiao, Hai and Jaramillo-Botero, Andres, et el. (2015) Non-adiabatic dynamics modeling framework for materials in extreme conditions ; Mechanics of Materials; Vol. 90; 243-252; 10.1016/j.mechmat.2015.02.008
Tang, Bin and An, Qi, et el. (2015) Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide ; Journal of Physical Chemistry C; Vol. 119; No. 43; 24649-24656; 10.1021/acs.jpcc.5b08086
Xie, Kelvin Y. and An, Qi, et el. (2015) Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide ; Physical Review Letters; Vol. 115; No. 17; Art. No. 175501; 10.1103/PhysRevLett.115.175501
Cheng, Mu-Jeng and Goddard, William A., III (2015) 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 of the American Chemical Society; Vol. 137; No. 41; 13224-13227; 10.1021/jacs.5b07073
Aryanfar, Asghar and Cheng, Tao, et el. (2015) Annealing kinetics of electrodeposited lithium dendrites ; Journal of Chemical Physics; Vol. 143; No. 13; Art. No. 134701; 10.1063/1.4930014
Li, Guodong and An, Qi, et el. (2015) Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb_3 ; Chemistry of Materials; Vol. 27; No. 18; 6329-6336; 10.1021/acs.chemmater.5b02268
Chen, David Z. and Shi, Crystal Y., et el. (2015) Fractal atomic-level percolation in metallic glasses ; Science; Vol. 349; No. 6254; 1306-1310; 10.1126/science.aab1233
An, Qi and Goddard, William A., III (2015) Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility ; Physical Review Letters; Vol. 115; No. 10; Art. No. 105501; 10.1103/PhysRevLett.115.105501
Crowley, Jason M. and Tahir-Kheli, Jamil, et el. (2015) Accurate Ab Initio Quantum Mechanics Simulations of Bi_2Se_3 and Bi_2Te_3 Topological Insulator Surfaces ; Journal of Physical Chemistry Letters; Vol. 2015; No. 6; 3792-3796; 10.1021/acs.jpclett.5b01586
Frasconi, Marco and Fernando, Isurika R., et el. (2015) Redox Control of the Binding Modes of an Organic Receptor ; Journal of the American Chemical Society; Vol. 137; No. 34; 11057-11068; 10.1021/jacs.5b05618
de March, Claire and Kim, Soo-Kyung, et el. (2015) G Protein-Coupled Odorant Receptors: from sequence to structure ; Protein Science; Vol. 24; No. 9; 1543-1548; PMCID PMC4570547; 10.1002/pro.2717
Sohn, Chang Ho and Gao, Jinshan, et el. (2015) Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry ; Chemical Science; Vol. 6; No. 8; 4550-4560; PMCID PMC5666513; 10.1039/C5SC01305D
Johnson, Samantha I. and Nielsen, Robert J., et el. (2015) CO2 reduction mechanisms by (PoCoP)Ir and (PeXeP)Co pincer catalysts for production of formate and CO
Johnson, Samantha I. and Nielsen, Robert J., et el. (2015) Mechanistic insights into C-H activation using (phebox)Ir compounds
Fortunelli, Alessandro and Goddard, William A., III, et el. (2015) The atomistic origin of the extraordinary oxygen reduction activity of Pt₃Ni₇ fuel cell catalysts ; Chemical Science; Vol. 6; No. 7; 3915-3925; PMCID PMC5707479; 10.1039/c5sc00840a
Jeong, Hyung Mo and Choi, Kyung Min, et el. (2015) Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 112; No. 26; 7914-7919; PMCID PMC4491738; 10.1073/pnas.1503546112
Zhou, Meng and Johnson, Samantha I., et el. (2015) Activation and Oxidation of Mesitylene C−H Bonds by (Phebox)Iridium(III) Complexes ; Organometallics; Vol. 34; No. 12; 2879-2888; 10.1021/acs.organomet.5b00200
Bajaj, Saurabh and Pomrehn, Gregory S., et el. (2015) Ab initio study of intrinsic point defects in PbTe: an insight into phase stability ; Acta Materialia; Vol. 92; 72-80; 10.1016/j.actamat.2015.03.034
Ye, Cai-Chao and An, Qi, et el. (2015) 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 of Materials Chemistry A; Vol. 3; No. 22; 12044-12050; 10.1039/C5TA02486B
Bajaj, Saurabh and Haverty, Michael G., et el. (2015) Phase stability in nanoscale material systems: extension from bulk phase diagrams ; Nanoscale; Vol. 7; No. 21; 9868-9877; 10.1039/c5nr01535a
Jeon, Keonghee and Lee, Nara, et el. (2015) Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface ; Journal of Physical Chemistry A; Vol. 119; No. 22; 5714-5722; 10.1021/acs.jpca.5b01885
Ping, Yuan and Galli, Giulia, et el. (2015) Electronic Structure of IrO_2: The Role of the Metal d Orbitals ; Journal of Physical Chemistry C; Vol. 119; No. 21; 11570-11577; 10.1021/acs.jpcc.5b00861
Huang, Yufeng and Nielsen, Robert J., et el. (2015) The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS_2 ; Journal of the American Chemical Society; Vol. 137; No. 20; 6692-6698; 10.1021/jacs.5b03329
Naserifar, Saber and Goddard, William A., III, et el. (2015) First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films ; Journal of Chemical Physics; Vol. 142; No. 17; Art. No. 174703; 10.1063/1.4919797
Ping, Yuan and Goddard, William A., III, et el. (2015) Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier ; Journal of the American Chemical Society; Vol. 137; No. 16; 5264-5267; 10.1021/jacs.5b00798
An, Qi and Goddard, William A., III (2015) Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure ; Chemistry of Materials; Vol. 27; No. 8; 2855-2860; 10.1021/cm5046918
Kanady, Jacob S. and Mendoza-Cortés, José L., et el. (2015) Oxygen-Evolving Complex of Photosystem II: Insights from Computation and Synthetic Models ; ISBN 9781439813188; Metalloproteins: Theory, Calculations, and Experiments; 165-203
Dong, Sijia S. and Abrol, Ravinder, et el. (2015) The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists ; ChemMedChem; Vol. 10; No. 4; 650-661; 10.1002/cmdc.201500023
Abrol, Ravinder and Tan, Jun, et el. (2015) Structural basis for bitter taste receptor activation and its potential role in targeting diabetes ; Functional Foods in Health and Disease; Vol. 5; No. 3; 117-125
Fortunelli, Alessandro and Goddard, William A., III, et el. (2015) Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties ; Nanoscale; Vol. 7; No. 10; 4514-4521; 10.1039/c4nr07277d
Guo, Dezhou and An, Qi, et el. (2015) The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics ; Journal of Materials Chemistry A; Vol. 3; No. 10; 5409-5419; 10.1039/c4ta06858k
Viano, Marilyne and Kim, Soo-Kyung, et el. (2015) Deciphering the odorant binding protein - olfactory receptor interactions ; Chemical Senses; Vol. 40; No. 3; 242; 10.1093/chemse/bju073
Tsai, Ho-Cheng and Hsieh, Yu-Chi, et el. (2015) DFT Study of Oxygen Reduction Reaction on Os/Pt Core−Shell Catalysts Validated by Electrochemical Experiment ; ACS Catalysis; Vol. 5; No. 3; 1568-1580; 10.1021/cs501020a
Nielsen, Robert J. and Johnson, Samantha I., et el. (2015) Navigating structure- activity relationships in molecular electrocatalysts for CO_2 reduction ; Abstracts of Papers of the American Chemical Society; Vol. 249; INOR-572
Li, Quanjie and Kim, Soo-Kyung, et el. (2015) Predicted Structures for Kappa Opioid G‑Protein Coupled Receptor Bound to Selective Agonists ; Journal of Chemical Information and Modeling; Vol. 55; No. 3; 614-627; 10.1021/ci500523z
Goddard, William A. (2015) Detailed reaction mechanisms for selective transformation of alkanes to oxygenates by heterogeneous transition metal oxide catalysts ; Abstracts of Papers of the American Chemical Society; Vol. 249; ENFL-192
Nielsen, Robert J. and Johnson, Samantha, et el. (2015) Hydrogen evolution in the context of electrochemical CO_2 reduction ; Abstracts of Papers of the American Chemical Society; Vol. 249; CATL-269
An, Qi and Jaramillo-Botero, Andres, et el. (2015) Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations ; Journal of Physical Chemistry C; Vol. 119; No. 8; 4095-4103; 10.1021/jp5116405
Aryanfar, Asghar and Brooks, Daniel J., et el. (2015) Thermal relaxation of lithium dendrites ; Physical Chemistry Chemical Physics; Vol. 17; No. 12; 8000-8005; 10.1039/c4cp05786d
Lam, Yan Choi and Nielsen, Robert J., et el. (2015) A Mn Bipyrimidine Catalyst Predicted To Reduce CO_2 at Lower Overpotential ; ACS Catalysis; Vol. 5; No. 4; 2521-2528; 10.1021/cs501963v
Sundararaman, Ravishankar and Goddard, William A., III (2015) The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model ; Journal of Chemical Physics; Vol. 142; No. 6; Art. No. 064107; 10.1063/1.4907731
Chen, D. Z. and Gu, X. W., et el. (2015) Ductility and work hardening in nano-sized metallic glasses ; Applied Physics Letters; Vol. 106; No. 6; Art. No. 061903; 10.1063/1.4907773
Ye, Cai-Chao and An, Qi, et el. (2015) Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material ; Journal of Materials Chemistry A; Vol. 3; No. 5; 1972-1978; 10.1039/C4TA05676K
Ye, Cai-Chao and An, Qi, et el. (2015) Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations ; Journal of Physical Chemistry C; Vol. 119; No. 5; 2290-2296; 10.1021/jp510328d
Jin, Jaehyeok and Goddard, William A., III (2015) Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations ; Journal of Physical Chemistry C; Vol. 119; No. 5; 2622-2629; 10.1021/jp511752n
Munz, Dominik and Webster-Gardiner, Michael, et el. (2015) Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents ; ACS Catalysis; Vol. 5; No. 2; 769-775; 10.1021/cs501620f
An, Qi and Cheng, Tao, et el. (2015) 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 of Physical Chemistry C; Vol. 119; No. 4; 2196-2207; 10.1021/jp510951s
Wang, Yuping and Frasconi, Marco, et el. (2015) Folding of Oligoviologens Induced by Radical–Radical Interactions ; Journal of the American Chemical Society; Vol. 137; No. 2; 876-885; 10.1021/ja5111305
Shao, Yihan and Goddard, William A., III (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package ; Molecular Physics; Vol. 113; No. 2; 184-215; 10.1080/00268976.2014.952696
Wang, Pin and Vaidehi, Nagarajan, et el. (2015) Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase ; Journal of the American Chemical Society; Vol. 124; No. 48; 14442-14449; 10.1021/ja0175441
Peng, Siying and Sheldon, Matthew T., et el. (2015) Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition ; Applied Physics Letters; Vol. 106; No. 2; Art. No. 023102; 10.1063/1.4905593
Fu, Ross and O'Reilly, Matthew E., et el. (2015) Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization ; Chemistry: a European Journal; Vol. 21; No. 3; 1286-1293; 10.1002/chem.201405460
Eom, Taedaehyeong and Lim, Hyung-Kyu, et el. (2015) First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method ; Journal of Physical Chemistry C; Vol. 119; No. 1; 556-562; 10.1021/jp508096b
Naserifar, Saber and Tsotsis, Theodore T., et el. (2015) 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 of Membrane Science; Vol. 473; 85-93; 10.1016/j.memsci.2014.09.014
Webster-Gardiner, Michael S. and Fu, Ross, et el. (2015) Arene C–H activation using Rh(I) catalysts supported by bidentate nitrogen chelates ; Catalysis Science and Technology; Vol. 5; No. 1; 96-100; 10.1039/c4cy00972j
Li, Yanpeng and Yu, Yifei, et el. (2015) Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution ; ACS Catalysis; Vol. 5; No. 1; 448-455; 10.1021/cs501635v
Wessel, Jennifer and Abrol, Ravinder, et el. (2015) Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility ; Nature Communications; Vol. 6; No. 1; Art. No. 5897; PMCID PMC4311266; 10.1038/ncomms6897
Shao, Yihan and Gan, Zhengting, et el. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package ; Molecular Physics; Vol. 113; No. 2; 184-215; 10.1080/00268976.2014.952696
Aryanfar, Asghar and Cheng, Tao, et el. (2015) Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role ; 10.1557/opl.2015.745
Kim, Jongsoon and Seo, Dong-Hwa, et el. (2015) Unexpected discovery of low-cost maricite NaFePO_4 as a high-performance electrode for Na-ion batteries ; Energy and Environmental Science; Vol. 8; No. 2; 540-545; 10.1039/C4EE03215B
Guo, Dezhou and An, Qi, et el. (2014) Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity ; Journal of Physical Chemistry C; Vol. 118; No. 51; 30202-30208; 10.1021/jp5093527
Jeon, Jiwon and Park, Young Choon, et el. (2014) Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells ; Journal of Physical Chemistry Letters; Vol. 5; No. 24; 4285-4290; 10.1021/jz502197b
Sundararaman, Ravishankar and Narang, Prineha, et el. (2014) Theoretical predictions for hot-carrier generation from surface plasmon decay ; Nature Communications; Vol. 5; Art. No. 5788; PMCID PMC4284641; 10.1038/ncomms6788
Hsieh, Meng-Chun and Wu, Guan-Chang, et el. (2014) Nanocomposites of Tantalum-Based Pyrochlore and Indium Hydroxide Showing High and Stable Photocatalytic Activities for Overall Water Splitting and Carbon Dioxide Reduction ; Angewandte Chemie International Edition; Vol. 53; No. 51; 14216-14220; 10.1002/anie.201408868
Shaffer, David W. and Johnson, Samantha I., et el. (2014) Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO_2, CO, and H^+ ; Inorganic Chemistry; Vol. 53; No. 24; 13031-13041; 10.1021/ic5021725
An, Qi and Goddard, William A., III (2014) Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility ; Journal of Physical Chemistry Letters; Vol. 5; No. 23; 4169-4174; 10.1021/jz5022697
Kim, Soo-Kyung and Goddard, William A., III (2014) Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1 ; Journal of Computer-Aided Molecular Design; Vol. 28; No. 12; 1175-1190; 10.1007/s10822-014-9793-4
Zhou, Tingting and Liu, Lianchi, et el. (2014) ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity ; Physical Chemistry Chemical Physics; Vol. 16; No. 43; 23779-23791; 10.1039/C4CP03781B
Merinov, Boris V. and Mueller, Jonathan E., et el. (2014) ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell ; Journal of Physical Chemistry Letters; Vol. 5; No. 22; 4039-4043
An, Qi and Liu, Wei-Guang, et el. (2014) Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics ; Journal of Physical Chemistry C; Vol. 118; No. 46; 27175-27181; 10.1021/jp509582x
Tsai, Ho-Cheng and Yu, Ted H., et el. (2014) Density Functional Theory Study of Pt_3M Alloy Surface Segregation with Adsorbed O/OH and Pt_3Os as Catalysts for Oxygen Reduction Reaction ; Journal of Physical Chemistry C; Vol. 118; No. 46; 26703-26712; 10.1021/jp507103c
Fu, Ross and Nielsen, Robert J., et el. (2014) DFT Virtual Screening Identifies Rhodium–Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation ; ACS Catalysis; Vol. 4; No. 12; 4455-4465; 10.1021/cs5005322
Krishnan, Subramanian and Liu, Fan, et el. (2014) The Interaction of N-Glycans in Fcγ Receptor I α-Chain with Escherichia coli K1 Outer Membrane Protein A for Entry into Macrophages ; Journal of Biological Chemistry; Vol. 289; No. 45; 30937-30949; PMCID PMC4223301; 10.1074/jbc.M114.599407
O'Reilly, Matthew E. and Fu, Ross, et el. (2014) Long-Range C–H Bond Activation by Rh^(III)-Carboxylates ; Journal of the American Chemical Society; Vol. 136; No. 42; 14690-14693; 10.1021/ja508367m
Cheng, Chuyang and McGonigal, Paul R., et el. (2014) Energetically Demanding transport in a Supramolecular Assembly ; Journal of the American Chemical Society; Vol. 136; No. 42; 14702-14705; 10.1021/ja508615f
Kanady, Jacob S. and Lin, Po-Heng, et el. (2014) 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 of the American Chemical Society; Vol. 136; No. 41; 14373-14376; PMCID PMC4210109; 10.1021/ja508160x
Cheng, Mu-Jeng and Nielsen, Robert J., et el. (2014) A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M–R to vanadate oxo ; Chemical Communications; Vol. 50; No. 75; 10994-10996; 10.1039/c4cc03067b
Abrol, Ravinder and Trzaskowski, Bartosz, et el. (2014) Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 111; No. 36; 13040-13045; PMCID PMC4246978; 10.1073/pnas.1413216111
Kim, Haegyeom and Seo, Dong-Hwa, et el. (2014) The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li_2C_6O_6, Using Combined Experimental and First Principle Studies ; Journal of Physical Chemistry Letters; Vol. 5; No. 17; 3086-3092; 10.1021/jz501557n
Pan, Haijun and Meng, Xiangying, et el. (2014) 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 ; Computational Materials Science; Vol. 92; 313-317; 10.1016/j.commatsci.2014.05.066
Xiao, Hai and Goddard, William A., III (2014) 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 of Chemical Physics; Vol. 141; No. 9; Art. No. 094701; 10.1063/1.4893985
Cheng, Mu-Jeng and Goddard, William A., III, et el. (2014) 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 ; Topics in Catalysis; Vol. 57; No. 14-16; 1171-1187; 10.1007/s11244-014-0284-6
An, Qi and Goddard, William A., III, et el. (2014) Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface ; Journal of Physical Chemistry C; Vol. 118; No. 34; 19918-19928; 10.1021/jp506501r
An, Qi and Goddard, William A., III, et el. (2014) Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide ; Physical Review Letters; Vol. 113; No. 9; Art. No. 095501; 10.1103/PhysRevLett.113.095501
Lim, Hyung-Kyu and Shin, Hyeyoung, et el. (2014) Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO_2 ; Journal of the American Chemical Society; Vol. 136; No. 32; 11355-11361; 10.1021/ja503782w
Kim, Hyungjun and Lim, Hyung-Kyu, et el. (2014) Toward efficient electrochemical conversion of CO_2: Catalyst design accelerated by simulation-based screening ; Abstracts of Papers of the American Chemical Society; Vol. 248; 460-COMP
Mendoza-Cortés, José L. and Khiabani, Nahid P., et el. (2014) Molecular dynamics studies on the Electrical Double layer at the liquid/electrode interface ; Abstracts of Papers of the American Chemical Society; Vol. 248; 498-COMP
Rios, Alejandra and Liu, Fan, et el. (2014) Probing the binding of antifreeze proteins to trehalose crystals ; Abstracts of Papers of the American Chemical Society; Vol. 248; 81-BIOL
Mendoza-Cortés, José L. and Goddard, William A., III (2014) Layered manganese oxide as a bifuntional material for capturing sunlight and catalyzing water splitting: Theory and simulation ; Abstracts of Papers of the American Chemical Society; Vol. 248; 622-ENFL
Mendoza-Cortés, José L. and Goddard, William A., III, et el. (2014) Design principles to exceed the DOE 2017 standards for delivery and storage of H_2 at room temperature using nitrogen bases covalent organic frameworks ; Abstracts of Papers of the American Chemical Society; Vol. 248; 599-ENFL
Zhou, Meng and Goldman, Alan S., et el. (2014) Iridium(III) complexes in selective C-H oxidation ; Abstracts of Papers of the American Chemical Society; Vol. 248; 43-AEI
Zhou, Meng and Johnson, Samantha, et el. (2014) Pincer Ir (III) complexes in CH activation and oxidation of mesitylene and methane ; Abstracts of Papers of the American Chemical Society; Vol. 248; 999-INOR
Mendoza-Cortés, José L. and Su, Yubo, et el. (2014) Transferrable force fields for van der Waals interactions ; Abstracts of Papers of the American Chemical Society; Vol. 248; 401-COMP
Goddard, William A. (2014) New catalysts for activation and functionalization of alkane CH bonds
Kim, Soo-Kyung and Goddard, William A., III, et el. (2014) Predicted Ligands for the Human Urotensin-II G Protein-Coupled Receptor with Some Experimental Validation ; ChemMedChem; Vol. 9; No. 8; 1732-1743; 10.1002/cmdc.201402087
Barnes, Jonathan C. and Frasconi, Marco, et el. (2014) Solid-State Characterization and Photoinduced Intramolecular Electron Transfer in a Nanoconfined Octacationic Homo[2]Catenane ; Journal of the American Chemical Society; Vol. 136; No. 30; 10569-10572; 10.1021/ja505093d
An, Qi and Goddard, William A., III, et el. (2014) Deformation Induced Solid−Solid Phase Transitions in Gamma Boron ; Chemistry of Materials; Vol. 26; No. 14; 4289-4298; 10.1021/cm5020114
Frasconi, Marco and Kikuchi, Takashi, et el. (2014) Mechanical Bonds and Topological Effects in Radical Dimer Stabilization ; Journal of the American Chemical Society; Vol. 136; No. 31; 11011-11026; 10.1021/ja504662a
Cheng, Tao and Jaramillo-Botero, Andres, et el. (2014) Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion ; Journal of the American Chemical Society; Vol. 136; No. 26; 9434-9442; 10.1021/ja5037258
Fortunelli, Alessandro and Goddard, William A., III, et el. (2014) Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant ; Angewandte Chemie International Edition; Vol. 53; No. 26; 6669-6672; 10.1002/anie.201403264
Pascal, Tod A. and Goddard, William A., III (2014) Interfacial Thermodynamics of Water and Six Other Liquid Solvents ; Journal of Physical Chemistry B; Vol. 118; No. 22; 5943-5956; 10.1021/jp410861h
Aryanfar, Asghar and Brooks, Daniel J., et el. (2014) Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations ; Journal of Physical Chemistry Letters; Vol. 5; No. 10; 1721-1726; 10.1021/jz500207a
Lee, Yi-Juei and Hsieh, Yu-Chi, et el. (2014) Dealloyed Pt_(2)Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes ; Applied Catalysis B; Vol. 150-151; 636-646; 10.1016/j.apcatb.2014.01.004
Sha, Yao and Yu, Ted H., et el. (2014) DFT Prediction of Oxygen Reduction Reaction on Palladium−Copper Alloy Surfaces ; ACS Catalysis; Vol. 4; No. 4; 1189-1197; 10.1021/cs4009623
Zhou, Yuhua and Yang, Jing, et el. (2014) Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel Cells ; Journal of the American Chemical Society; Vol. 136; No. 13; 4954-4964; 10.1021/ja411268q
Jaramillo-Botero, Andres and Naserifar, Saber, et el. (2014) General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide ; Journal of Chemical Theory and Computation; Vol. 10; No. 4; 1426-1439; 10.1021/ct5001044
Sberegaeva, Anna V. and Liu, Wei-Guang, et el. (2014) 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 of the American Chemical Society; Vol. 136; No. 12; 4761-4768; 10.1021/ja501213w
Furman, David and Kosloff, Ronnie, et el. (2014) Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms ; Journal of the American Chemical Society; Vol. 136; No. 11; 4192-4200; 10.1021/ja410020f
Mironov, Oleg A. and Bischof, Steven M., et el. (2014) Using reduced catalysts for oxidation reactions: Mechanistic studies of the "Periana-Catalytica" system for CH4 oxidation ; Abstracts of Papers of the American Chemical Society; Vol. 247; 841-INOR
Zhou, Meng and Goldman, Alan S., et el. (2014) Iridium (III) pincer complexes in catalytic aerobic methane oxidation ; Abstracts of Papers of the American Chemical Society; Vol. 247; 927-INOR
Katz, G. and Zybin, S. V., et el. (2014) Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals ; Journal of Physical Chemistry Letters; Vol. 5; No. 5; 772-776; 10.1021/jz402801m
Goddard, William A. (2014) Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates
Goddard, William A., III and Merinov, Boris, et el. (2014) First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells
Dong, Sijia S. and Abrol, Ravinder, et el. (2014) Computational Prediction of the Class a GPCR Active State Conformations ; Biophysical Journal; Vol. 106; No. 2; 308A; 10.1016/j.bpj.2013.11.1786
Liu, Wei-Guang and Sberegaeva, Anna V., et el. (2014) 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 of the American Chemical Society; Vol. 136; No. 6; 2335-2341; 10.1021/ja409036c
Lim, Soo Yeon and Kim, Heejin, et el. (2014) Role of intermediate phase for stable cycling of
Na_7V_4(P_2O_7)_4PO_4 in sodium ion battery ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 111; No. 2; 599-604; PMCID PMC3896142; 10.1073/pnas.1316557110
An, Qi and Cheng, Mu-Jeng, et el. (2014) CCI Radicals As a Carbon Source for Diamond Thin Film Deposition ; Journal of Physical Chemistry Letters; Vol. 2014; No. 5; 481-484; 10.1021/jz402527y
Bray, Jenelle K. and Abrol, Ravinder, et el. (2014) SuperBiHelix method for predicting the pleiotropic ensemble of G-protein–coupled receptor conformations ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 111; No. 1; E72-E78; PMCID PMC3890820; 10.1073/pnas.1321233111
An, Qi and Xiao, Hai, et el. (2014) Stability of NNO and NPO Nanotube Crystals ; Journal of Physical Chemistry Letters; Vol. 2014; No. 5; 485-489; 10.1021/jz402682y
An, Qi and Goddard, William A., III, et el. (2013) Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation ; Journal of Physical Chemistry C; Vol. 117; No. 50; 26551-26561; 10.1021/jp404753v
Yu, Ted H. and Hofmann, Timo, et el. (2013) Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics ; Journal of Physical Chemistry C; Vol. 117; No. 50; 26598-26607; 10.1021/jp4071554
Cheng, Mu-Jeng and Fu, Ross, et el. (2013) Design and validation of non-metal oxo complexes for C–H activation ; Chemical Communications; Vol. 50; No. 14; 1748-1750; 10.1039/c3cc47502f
Li, Hao and Cheng, Chuyang, et el. (2013) Relative Unidirectional Translation in an Artificial Molecular Assembly Fueled by Light ; Journal of the American Chemical Society; Vol. 135; No. 49; 18609-18620; 10.1021/ja4094204
van Duin, Adri C. T. and Zou, Chenyu, et el. (2013) A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis ; ISBN 978-1-84973-451-6; Computational Catalysis; 223-243; 10.1039/9781849734905-00223
Nair, Nanditha G. and Mendoza-Cortes, Jose L., et el. (2013) 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 of Organometallic Chemistry; Vol. 747; 133-139; 10.1016/j.jorganchem.2013.06.006
Cai, Y. and Zhao, F. P., et el. (2013) Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials ; Journal of Chemical Physics; Vol. 139; No. 16; Art. No. 164704; 10.1063/1.4825400
Rom, Naomi and Hirshberg, Barak, et el. (2013) First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations ; Journal of Physical Chemistry C; Vol. 117; No. 41; 21043-21054; 10.1021/jp404907b
Mironov, Oleg A. and Bischof, Steven M., et el. (2013) Using Reduced Catalysts for Oxidation Reactions: Mechanistic
Studies of the "Periana-Catalytica" System for CH_4 Oxidation ; Journal of the American Chemical Society; Vol. 135; No. 39; 14644-14658; 10.1021/ja404895z
Chen, D. Z. and Jang, D., et el. (2013) Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent ; Nano Letters; Vol. 13; No. 9; 4462-4468; 10.1021/nl402384r
Goddard, William A. (2013) First-principles multiscale multiparadigm methods for applications to energy production, storage, and utilization
Liu, Wei-Guang and Sberegaeva, Anna, et el. (2013) First principle study on the mechanism of O2 activation by Pt(II) monomethyl complex
Goddard, William A. and Nielsen, Robert J., et el. (2013) First principles-based methods for chemical mechanisms in advanced batteries and energy storage materials
Cheng, Chuyang and Li, Hao, et el. (2013) Molecular Pumps that drives a system away from equilibrium
Juríček, Michal and Barnes, Jonathan C., et el. (2013) Ex^2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor ; Journal of the American Chemical Society; Vol. 135; No. 34; 12736-12746; 10.1021/ja4052763
Ahn, Kwang H. and Scott, Caitlin E., et el. (2013) 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 ; Proteins; Vol. 81; No. 8; 1304-1317; PMCID PMC4872635; 10.1002/prot.24264
Lim, Hyung-Kyu and Lim, Hee-Dae, et el. (2013) Toward a Lithium−"Air" Battery: The Effect of CO_2 on the Chemistry of a Lithium−Oxygen Cell ; Journal of the American Chemical Society; Vol. 135; No. 26; 9733-9742; 10.1021/ja4016765
Yu, Ted H. and Liu, Wei-Guang, et el. (2013) The effect of different environments on Nafion degradation: Quantum mechanics study ; Journal of Membrane Science; Vol. 437; 276-285; 10.1016/j.memsci.2013.02.060
Gillis, H. P. and Anz, Samir J., et el. (2013) Precision, Damage-Free Etching by Electron-Enhanced Reactions: Results and Simulations ; ECS Transactions; Vol. 50; No. 46; 33-43; 10.1149/05046.0033ecst
Berro, Reem and Yasmeen, Anila, et el. (2013) Use of G-Protein-Coupled and -Uncoupled CCR5 Receptors by CCR5 Inhibitor-Resistant and -Sensitive Human Immunodeficiency Virus Type 1 Variants ; Journal of Virology; Vol. 87; No. 12; 6569-6581; PMCID PMC3676082; 10.1128/JVI.00099-13
Jang, Min Seok and Kim, Hyungjun, et el. (2013) Graphene field effect transistor without an energy gap ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 110; No. 22; 8786-8789; PMCID PMC3670380; 10.1073/pnas.1305416110
Liu, Wei-Guang and Wang, Shiqing, et el. (2013) Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO_2 and N_2O_4 ; Combustion and Flame; Vol. 160; No. 5; 970-981; 10.1016/j.combustflame.2013.01.012
Agapito, Luis A. and Kioussis, Nicholas, et el. (2013) Novel Family of Chiral-Based Topological Insulators: Elemental Tellurium under Strain ; Physical Review Letters; Vol. 110; No. 17; Art. No. 176401; 10.1103/PhysRevLett.110.176401
Meng, Xiangying and Xiao, Hai, et el. (2013) Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations ; Physical Chemistry Chemical Physics; Vol. 15; No. 24; 9531-9539; 10.1039/c3cp50330e
Wang, Ying and Sessions, Alex L., et el. (2013) Equilibrium ^2H/^1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons ; Geochimica et Cosmochimica Acta; Vol. 107; 82-95; 10.1016/j.gca.2013.01.001
Colussi, Agustín J. and Enami, Shinichi, et el. (2013) Tropospheric aerosol as a reactive intermediate ; Faraday Discussions; Vol. 165; 407-420; 10.1039/C3FD00040K
Hofmann, Timo and Yu, Ted H., et el. (2013) Reply to "Comment on 'Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications'" ; Journal of Physical Chemistry C; Vol. 117; No. 13; 6916-6917; 10.1021/jp401620e
Xiao, Hai and An, Qi, et el. (2013) Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 110; No. 14; 5321-5325; PMCID PMC3619361; 10.1073/pnas.1222890110
Goddard, William A., III and Nielsen, Robert J., et el. (2013) First principles based theory and applications to understanding and developing new catalysts for energy and fuels
Ji, Hyunjun and Shao, Yihan, et el. (2013) 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 of Chemical Theory and Computation; Vol. 9; No. 4; 1971-1976; PMCID PMC3650862; 10.1021/ct400050d
Goddard, William A., III and Mishra, Himanshu, et el. (2013) First principles based theory complemented with electrospray ionization mass spectrometry to address environmental abiotic and biotic reactions
Scott, Caitlin Eileen and Abrol, Ravinder, et el. (2013) Structural basis of human cannabinoid CB1 G protein-coupled receptor activation ; FASEB Journal; Vol. 27; Art. No. 831.4
Cheng, Mu-Jeng and Goddard, William A., III (2013) The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride ; Journal of the American Chemical Society; Vol. 135; No. 12; 4600-4603; 10.1021/ja3115746
Merinov, Boris V. and Goddard, William A., III (2013) Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide–Polymer electrolyte for application in electrochemical devices ; Journal of Membrane Science; Vol. 431; 79-85; 10.1016/j.memsci.2012.12.010
Meng, Xiangying and Qin, Gaowu, et el. (2013) Theoretical Understanding of Enhanced Photoelectrochemical
Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping ; Journal of Physical Chemistry C; Vol. 117; No. 8; 3779-3784; 10.1021/jp310740h
Naserifar, Saber and Liu, Lianchi, et el. (2013) Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field ; Journal of Physical Chemistry C; Vol. 117; No. 7; 3308-3319; 10.1021/jp3078002
Naserifar, Saber and Goddard, William A., III, et el. (2013) Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC ; Journal of Physical Chemistry C; Vol. 117; No. 7; 3320-3329; 10.1021/jp307799p
Jeon, Jiwon and Goddard, William A., III, et el. (2013) Inner-Sphere Electron-Transfer Single Iodide Mechanism for Dye Regeneration in Dye-Sensitized Solar Cells ; Journal of the American Chemical Society; Vol. 135; No. 7; 2431-2434; 10.1021/ja311714a
Mishra, Himanshu and Nielsen, Robert J., et el. (2013) Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes ; International Journal of Quantum Chemistry; Vol. 113; No. 4; 413-417; 10.1002/qua.24151
Zhao, F. P. and An, Q., et el. (2013) Shock response of a model structured nanofoam of Cu ; Journal of Applied Physics; Vol. 113; No. 6; Art. No. 063516; 10.1063/1.4791758
Liu, Fan and Abrol, Ravinder, et el. (2013) Conformational Entropic Maps of Functional Coupling Domains in GPCR Activation: A Case Study of β2 Adrenergic Receptor ; Biophysical Journal; Vol. 104; No. 2; 537A; 10.1016/j.bpj.2012.11.2975
Barnes, Jonathan C. and Fahrenbach, Albert C., et el. (2013) A Radically Configurable Six-State Compound ; Science; Vol. 339; No. 6118; 429-433; 10.1126/science.1228429
Shin, Hyeyoung and Pascal, Tod A., et el. (2013) Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures ; Journal of Physical Chemistry B; Vol. 117; No. 3; 916-927; 10.1021/jp310422q
Kanady, Jacob S. and Mendoza-Cortés, José L., et el. (2013) Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn_(3)MO_n Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies ; Journal of the American Chemical Society; Vol. 135; No. 3; 1073-1082; 10.1021/ja310022p
Scott, Caitlin E. and Abrol, Ravinder, et el. (2013) Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations ; Protein Science; Vol. 22; No. 1; 101-113; PMCID PMC3575865; 10.1002/pro.2192
Abrol, Ravinder and Kim, Soo-Kyung, et el. (2013) Conformational Ensemble View of G Protein-Coupled Receptors and the Effect of Mutations and Ligand Binding ; ISBN 9780123918611; G Protein Coupled Receptors — Structure; 31-48; 10.1016/B978-0-12-391861-1.00002-2
Jaramillo-Botero, Andres and An, Qi, et el. (2013) Large-scale Molecular Simulations of Hypervelocity Impact of Materials ; Procedia Engineering; Vol. 58; 167-176; 10.1016/j.proeng.2013.05.020
Liu, Yi and Zybin, Sergey V., et el. (2012) Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide ; Journal of Physical Chemistry B; Vol. 116; No. 48; 14136-14145; 10.1021/jp308351g
Kirkpatrick, Andrea and Heo, Jiyoung, et el. (2012) Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 109; No. 49; 19988-19993; PMCID PMC3523846; 10.1073/pnas.1218051109
Charlier, Landry and Topin, Jérémie, et el. (2012) How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case ; Cellular and Molecular Life Sciences; Vol. 69; No. 24; 4205-4213; PMCID PMC11115053; 10.1007/s00018-012-1116-0
Pascal, Tod A. and Goddard, William A., III (2012) Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures ; Journal of Physical Chemistry B; Vol. 116; No. 47; 13905-13912; 10.1021/jp309693d
Jaramillo-Botero, Andres and An, Qi, et el. (2012) Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation ; Physical Review Letters; Vol. 109; No. 21; Art. No. 213201; 10.1103/PhysRevLett.109.213201
Keith, John A. and Behenna, Douglas C., et el. (2012) The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C–C Bond Formation ; Journal of the American Chemical Society; Vol. 134; No. 46; 19050-19060; PMCID PMC3537505; 10.1021/ja306860n
Hofman, Timo and Yu, Ted H., et el. (2012) Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications ; Journal of Physical Chemistry C; Vol. 116; No. 45; 24016-24026; 10.1021/jp303276z
Mishra, Himanshu and Enami, Shinichi, et el. (2012) Brønsted basicity of the air–water interface ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 109; No. 46; 18679-18683; PMCID PMC3503180; 10.1073/pnas.1209307109
An, Qi and Samwer, Konrad, et el. (2012) Predicted Optimum Composition for the Glass-Forming Ability of
Bulk Amorphous Alloys: Application to Cu−Zr−Al ; Journal of Physical Chemistry Letters; Vol. 3; No. 21; 3143-3148; 10.1021/jz3014425
Edderkaoui, M. and Abrol, R., et el. (2012) Molecular Basis for the Interplay of Apoptosis and Proliferation Mediated by Bcl-xL:Bim Interactions ; Pancreas; Vol. 41; No. 8; 1357-1357; 10.1097/MPA.0b013e318270446a
Pascal, Tod A. and Goddard, William A., III, et el. (2012) Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures ; Journal of Physical Chemistry B; Vol. 116; No. 40; 12159-12167; 10.1021/jp306473u
Sha, Yao and Yu, Ted H., et el. (2012) Mechanism for Oxygen Reduction Reaction on Pt_3Ni Alloy Fuel Cell Cathode ; Journal of Physical Chemistry C; Vol. 116; No. 40; 21334-21342; 10.1021/jp303966u
Fahrenbach, Albert C. and Zhu, Zhixue, et el. (2012) Radically Enhanced Molecular Switches ; Journal of the American Chemical Society; Vol. 134; No. 39; 16275-16255; 10.1021/ja306044r
Chen, Dennis P. and Yu, Changjun, et el. (2012) Branched Polymeric Media: Perchlorate-Selective Resins from
Hyperbranched Polyethyleneimine ; Environmental Science and Technology; Vol. 46; No. 19; 10718-10726; 10.1021/es301418j
Carpentier, Eric and Greenbaum, Larry A., et el. (2012) Identification and Characterization of an Activating F229V Substitution in the V2 Vasopressin Receptor in an Infant with NSIAD ; Journal of the American Society of Nephrology; Vol. 23; No. 10; 1635-1640; PMCID PMC3458462; 10.1681/ASN.2012010077
Mendoza-Cortés, José L. and Goddard, William A., III, et el. (2012) A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H_2 Uptake at 298 K ; Journal of Physical Chemistry Letters; Vol. 3; No. 18; 2671-2675; 10.1021/jz301000m
Liu, Wei and Huang, Xiongyi, et el. (2012) Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin ; Science; Vol. 337; No. 6100; 1322-1325; 10.1126/science.1222327
Garza, Alejandro J. and Nag, Mrinmoy, et el. (2012) 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 of the American Chemical Society; Vol. 134; No. 36; 14772-14780; 10.1021/ja302133s
Yi, Wen and Clark, Peter M., et el. (2012) Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism ; Science; Vol. 337; No. 6097; 975-980; PMCID PMC3534962; 10.1126/science.1222278
Jeon, Seokmin and Kim, Hyungjun, et el. (2012) DFT Study of Water Adsorption and Decomposition on a Ga-Rich
GaP(001)(2×4) Surface ; Journal of Physical Chemistry C; Vol. 116; No. 33; 17604-17612; 10.1021/jp3041555
Mishra, Himanshu and Yu, Changjun, et el. (2012) Branched Polymeric Media: Boron-Chelating Resins from
Hyperbranched Polyethylenimine ; Environmental Science and Technology; Vol. 46; No. 16; 8998-9004; 10.1021/es301518x
Liu, Wei-Guang and Goddard, William A., III (2012) 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 of the American Chemical Society; Vol. 134; No. 31; 12970-12978; 10.1021/ja300545e
Lee, Seung Geol and Pascal, Tod A., et el. (2012) Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush:
Molecular Dynamics Simulation Approach ; Journal of Physical Chemistry C; Vol. 116; No. 30; 15974-15985; 10.1021/jp301610b
Scott, Caitlin and Abrol, Ravinder, et el. (2012) Agonist and antagonist interactions with the different functional states of the human cannabinoid CB1 receptor ; Protein Science; Vol. 21; No. S1; 128-129
Goddard, William A., III and Cheng, Mu-Jeng, et el. (2012) Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces
Kirkpatrick, Andrea and Heo, Jiyoung, et el. (2012) Predicting the agonist-bound structures of the glucagon-like peptide 1 receptor, a class B G protein-coupled receptor
Goddard, William A. (2012) Mechanism of the oxygen reduction reaction from DFT calculations: Implications for improved catalysts
Abrol, Ravinder and Scott, Caitlin, et el. (2012) Designing a Constitutively Active G Protein-Coupled Receptor Mutant from an Inactive One and Vice Versa ; Protein Science; Vol. 21; No. S1; 84-85
Goddard, William A. and Pascal, Tod, et el. (2012) New methods for predicting structures, transformations, dynamics, and free energies of macromolecular systems
Tan, Jun and Abrol, Ravinder, et el. (2012) 3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP) ; Journal of Chemical Information and Modeling; Vol. 52; No. 7; 1875-1885; 10.1021/ci300133a
Park, Seong-Jik and Cheedrala, Ravi Kumar, et el. (2012) Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks ; Journal of Nanoparticle Research; Vol. 14; No. 7; Art. No. 884; 10.1007/s11051-012-0884-7
Mishra, Himanshu and Enami, Shinichi, et el. (2012) Anions dramatically enhance proton transfer through aqueous interfaces ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 109; No. 26; 10228-10232; PMCID PMC3387034; 10.1073/pnas.1200949109
Abrol, Ravinder and Edderkaoui, Mouad, et el. (2012) Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells ; Biochemical and Biophysical Research Communications; Vol. 422; No. 4; 596-601; PMCID PMC4620986; 10.1016/j.bbrc.2012.05.032
Zhou, Tingting and Zybin, Sergey V., et el. (2012) 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 of Applied Physics; Vol. 111; No. 12; Art. No. 124904; 10.1063/1.4729114
Han, Si-ping and Goddard, William A., III (2012) DNA-directed assembly of multicomponent single-walled carbon nanotube devices ; ISBN 9781439860168; Handbook of Nanoscience, Engineering, and Technology; 1017-1035; 10.1201/b11930-38
Goddard, William A., III and Brenner, Donald, et el. (2012) Handbook of Nanoscience, Engineering, and Technology ; ISBN 9781439860151
Grunbeck, Amy and Huber, Thomas, et el. (2012) Genetically Encoded Photo-cross-linkers Map the Binding Site of an Allosteric Drug on a G Protein-Coupled Receptor ; ACS Chemical Biology; Vol. 7; No. 6; 967-972; 10.1021/cb300059z
Jaramillo-Botero, Andres and Tahir-Kheli, Jamil, et el. (2012) Multiscale, multiparadigm modeling for nano systems characterization and design ; ISBN 9781439860151; Handbook of Nanoscience, Engineering and Technology; 935-982
An, Qi and Zybin, Sergey V., et el. (2012) Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics ; Journal of Physical Chemistry C; Vol. 116; No. 18; 10198-10206; 10.1021/jp300711m
Liu, Lianchi and Jaramillo-Botero, Andres, et el. (2012) Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations ; Journal of Physical Chemistry A; Vol. 116; No. 15; 3918-3925; 10.1021/jp210135j
Cheng, Mu-Jeng and Bischof, Steven M., et el. (2012) The para-substituent effect and pH-dependence of the organometallic Baeyer–Villiger oxidation of rhenium–carbon bonds ; Dalton Transactions; Vol. 41; No. 13; 3758-3763; 10.1039/c2dt11984f
An, Q. and Ravelo, R., et el. (2012) Shock compression and spallation of single crystal tantalum ; ISBN 978-0-7354-1006-0; 2011 Shock Compression of Condensed Matter; 1259-1262; 10.1063/1.3686509
Theofanis, Patrick L. and Jaramillo-Botero, Andres, et el. (2012) Electron dynamics of shocked polyethylene crystal ; Physical Review B; Vol. 85; No. 9; Art. No. 094109; 10.1103/PhysRevB.85.094109
Sha, Yao and Yu, Ted H., et el. (2012) Prediction of the Dependence of the Fuel Cell Oxygen Reduction
Reactions on Operating Voltage from DFT Calculations ; Journal of Physical Chemistry C; Vol. 116; No. 10; 6166-6173; 10.1021/jp207526u
An, Q. and Han, W. Z., et el. (2012) Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation ; Journal of Applied Physics; Vol. 111; No. 5; Art. No. 053525; 10.1063/1.3692079
Han, Si-Ping and Maune, Hareem T., et el. (2012) DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays ; Nano Letters; Vol. 12; No. 3; 1129-1135; 10.1021/nl201818u
Mendoza-Cortés, José L. and Han, Sang Soo, et el. (2012) High H_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K ; Journal of Physical Chemistry A; Vol. 116; No. 6; 1621-1631; 10.1021/jp206981d
Jeon, Jiwon and Kim, Hyungjun, et el. (2012) The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells ; Journal of Physical Chemistry Letters; Vol. 3; No. 4; 556-559; 10.1021/jz3000036
Fahrenbach, Albert C. and Barnes, Jonathan C., et el. (2012) Solution-Phase Mechanistic Study and Solid-State Structure of a Tris(bipyridinium radical cation) Inclusion Complex ; Journal of the American Chemical Society; Vol. 134; No. 6; 3061-3072; 10.1021/ja2089603
Pascal, Tod A. and Lin, Shiang-Tai, et el. (2012) Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic ; Journal of Physical Chemistry Letters; Vol. 3; No. 3; 294-298; 10.1021/jz201612y
Kim, Hyungjun and Choi, Jeong-Mo, et el. (2012) Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103) ; Journal of Physical Chemistry Letters; Vol. 3; No. 3; 360-363; 10.1021/jz2016395
Abrol, Ravinder and Bray, Jenelle K., et el. (2012) BiHelix: Towards de novo structure prediction of an ensemble of G-protein coupled receptor conformations ; Proteins; Vol. 80; No. 2; 505-518; PMCID PMC3310341; 10.1002/prot.23216
An, Qi and Luo, Sheng-Nian, et el. (2012) Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates ; Applied Physics Letters; Vol. 100; No. 4; Art. No. 041909; 10.1063/1.3675909
Theofanis, Patrick L. and Jaramillo-Botero, Andres, et el. (2012) Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon ; Physical Review Letters; Vol. 108; No. 4; Art. No. 045501; 10.1103/PhysRevLett.108.045501
Keith, Jason M. and Goddard, William A., III (2012) Chelating Base Effects in Palladium-Mediated Activation of Molecular Oxygen ; Organometallics; Vol. 31; No. 2; 545-552; 10.1021/om200809u
Han, W. Z. and An, Q., et el. (2012) Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries ; Physical Review B; Vol. 85; No. 2; Art. No. 024107; 10.1103/PhysRevB.85.024107
Huang, L. and Han, W. Z., et el. (2012) Shock-induced consolidation and spallation of Cu nanopowders ; Journal of Applied Physics; Vol. 111; No. 1; Art. No. 013508; 10.1063/1.3675174
Abrol, Ravinder and Griffith, Adam R., et el. (2012) Structure Prediction of G Protein-Coupled Receptors and Their Ensemble of Functionally Important Conformations ; ISBN 978-1-62703-022-9; Membrane Protein Structure and Dynamics: Methods and Protocols; 237-254; 10.1007/978-1-62703-023-6_14
Fahrenbach, Albert C. and Barnes, Jonathan C., et el. (2011) Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 51; 20416-20421; PMCID PMC3251067; 10.1073/pnas.1109795108
Yu, Ted H. and Sha, Yao, et el. (2011) Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations ; Journal of the American Chemical Society; Vol. 133; No. 49; 19857-19863; 10.1021/ja2074642
Zhang, Igor Ying and Xu, Xin, et el. (2011) A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 50; 19896-19900; PMCID PMC3250148; 10.1073/pnas.1115123108
An, Qi and Zybin, Sergey V., et el. (2011) Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials ; Physical Review B; Vol. 84; No. 22; Art. No. 220101; 10.1103/PhysRevB.84.220101
Tan, Jun and Abrol, Ravinder, et el. (2011) The Predicted 3D Structure of Bitter Taste Receptors, TAS2R38 Based on a BiHelix and SuperBiHelix Methodologies ; Procedia Environmental Sciences; Vol. 8; 543-548; 10.1016/j.proenv.2011.10.084
Mendoza-Cortés, José L. and Pascal, Tod A., et el. (2011) Design of Covalent Organic Frameworks for Methane Storage ; Journal of Physical Chemistry A; Vol. 115; No. 47; 13852-13857; 10.1021/jp209541e
Abrol, Ravinder and Kim, Soo-Kyung, et el. (2011) Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins ; Methods; Vol. 55; No. 4; 405-414; PMCID PMC3286597; 10.1016/j.ymeth.2011.12.005
Seo, Dong-Hwa and Kim, Hyungjun, et el. (2011) The predicted crystal structure of Li_4C_6O_6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods ; Energy and Environmental Science; Vol. 4; No. 12; 4938-4941; 10.1039/c1ee02410h
Kim, Soo-Kyung and Fristrup, Peter, et el. (2011) Structure-Based Prediction of Subtype Selectivity of Histamine H_3 Receptor Selective Antagonists in Clinical Trials ; Journal of Chemical Information and Modeling; Vol. 51; No. 12; 3262-3274; PMCID PMC3246544; 10.1021/ci200435b
Liu, Lianchi and Liu, Yi, et el. (2011) ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials ; Journal of Physical Chemistry A; Vol. 115; No. 40; 11016-11022; 10.1021/jp201599t
He, Yi and Shao, Qing, et el. (2011) Understanding Three Hydration-Dependent Transitions of
Zwitterionic Carboxybetaine Hydrogel by Molecular
Dynamics Simulations ; Journal of Physical Chemistry B; Vol. 115; No. 40; 11575-11580; 10.1021/jp204682x
Young, Kenneth J. H. and Mironov, Oleg A., et el. (2011) Synthesis and Characterization of the k^2-acac-O,O Complex
Os_(IV)(acac)_2PhCl and Study of CH Activation with Benzene ; Organometallics; Vol. 30; No. 19; 5088-5094; 10.1021/om1010512
Theofanis, Patrick L. and Goddard, William A. III (2011) Understanding β-Hydride Eliminations from Heteroatom
Functional Groups ; Organometallics; Vol. 30; No. 18; 4941-4948; 10.1021/om200542w
Järvi, Tommi T. and van Duin, Adri C. T., et el. (2011) Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems ; Journal of Physical Chemistry A; Vol. 115; No. 37; 10315-10322; 10.1021/jp201496x
Tahir-Kheli, Jamil and Goddard, William A., III (2011) Origin of the Pseudogap in High-Temperature Cuprate Superconductors ; Journal of Physical Chemistry Letters; Vol. 2; No. 18; 2326-2330; 10.1021/jz200916t
Rom, Naomi and Zybin, Sergey V., et el. (2011) Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF ; Journal of Physical Chemistry A; Vol. 115; No. 36; 10181-10202; 10.1021/jp202059v
Tkatchouk, Ekaterina and Mankad, Neal P., et el. (2011) Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes ; Journal of the American Chemical Society; Vol. 133; No. 36; 14293-14300; PMCID PMC3168709; 10.1021/ja2012627
Kim, Hyungjun and Su, Julius T., et el. (2011) High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 37; 15101-15105; PMCID PMC3174647; 10.1073/pnas.1110322108
Wu, Y. and Iglauer, S., et el. (2011) Experimental Study of Surfactant Retention on Kaolinite Clay ; Tenside Surfactants Detergents; Vol. 48; No. 5; 346-358
Na, Risong and Jing, Chengfeng, et el. (2011) Phosphine-Catalyzed Annulations of Azomethine Imines:
Allene-Dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] Pathways ; Journal of the American Chemical Society; Vol. 133; No. 34; 13337-13348; PMCID PMC3163120; 10.1021/ja200231v
Abrol, Ravinder and Goddard, William A., III (2011) G Protein-Coupled Receptors: Conformational "Gatekeepers" of Transmembrane Signal Transduction and Diversification ; ISBN 978-1-84973-160-7; Extracellular and Intracellular Signaling; 188-229; 10.1039/9781849733434-00188
Lokare, Kapil S. and Nielsen, Robert J., et el. (2011) Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)–H bond cleavage ; Dalton Transactions; Vol. 40; No. 36; 9094-9097; 10.1039/c1dt10577a
Pascal, Tod A. and He, Yi, et el. (2011) Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations ; Journal of Physical Chemistry Letters; Vol. 2; No. 14; 1757-1760; 10.1021/jz200760n
Pascal, Tod A. and Goddard, William A., III, et el. (2011) Entropy and the driving force for the filling of carbon nanotubes with water ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 29; 11794-11798; PMCID PMC3141970; 10.1073/pnas.1108073108
Nair, Nanditha and Kudo, Wataru, et el. (2011) Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies ; Bioorganic and Medicinal Chemistry Letters; Vol. 21; No. 13; 3957-3961; 10.1016/j.bmcl.2011.05.019
Goddard, William A., III and Liu, Lianchi, et el. (2011) Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts ; Topics in Catalysis; Vol. 54; No. 10-12; 659-668; 10.1007/s11244-011-9688-8
Matsuda, Yuki and Tahir-Kheli, Jamil, et el. (2011) Surface and Electronic Properties of Hydrogen Terminated
Si [001] Nanowires ; Journal of Physical Chemistry C; Vol. 115; No. 25; 12586-12591; 10.1021/jp106048u
Landge, Shainaz M. and Tkatchouk, Ekaterina, et el. (2011) Isomerization Mechanism in Hydrazone-Based Rotary Switches:
Lateral Shift, Rotation, or Tautomerization? ; Journal of the American Chemical Society; Vol. 133; No. 25; 9812-9823; 10.1021/ja200699v
Pascal, Tod A. and Boxe, Christopher, et el. (2011) An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature ; Journal of Physical Chemistry Letters; Vol. 2; No. 12; 1417-1420; 10.1021/jz200453u
Rogers, Claude J. and Clark, Peter M., et el. (2011) Elucidating glycosaminoglycan–protein–protein interactions using carbohydrate microarray and computational approaches ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 24; 9747-9752; PMCID PMC3116396; 10.1073/pnas.1102962108
An, Qi and Garrett, Glenn, et el. (2011) Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure ; Journal of Physical Chemistry Letters; Vol. 2; No. 11; 1320-1323; 10.1021/jz200351m
Kim, Soo-Kyung and Riley, Lindsay, et el. (2011) Predicted structures of agonist and antagonist bound complexes of adenosine A_3 receptor ; Proteins; Vol. 79; No. 6; 1878-1897; PMCID PMC3092833; 10.1002/prot.23012
Huang, Shao-Nung and Pascal, Tod A., et el. (2011) Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model ; Journal of Chemical Theory and Computation; Vol. 7; No. 6; 1893-1901; 10.1021/ct200211b
Cheng, Mu-Jeng and Nielsen, Robert J., et el. (2011) The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory ; Physical Chemistry Chemical Physics; Vol. 13; No. 20; 9831-9838; 10.1039/C0CP02777D
Liu, Wei-Guang and Dasgupta, Siddharth, et el. (2011) 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 of Physical Chemistry A; Vol. 115; No. 20; 5221-5229; 10.1021/jp202021s
Han, Si-ping and van Duin, Adri C. T., et el. (2011) Thermal Decomposition of Condensed-Phase Nitromethane from
Molecular Dynamics from ReaxFF Reactive Dynamics ; Journal of Physical Chemistry B; Vol. 115; No. 20; 6534-6540; 10.1021/jp1104054
Liu, Lianchi and Bai, Chen, et el. (2011) Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics ; Journal of Physical Chemistry A; Vol. 115; No. 19; 4941-4950; 10.1021/jp110435p
Raymand, David and van Duin, Adri C. T., et el. (2011) Hydroxylation Structure and Proton Transfer Reactivity at the
Zinc Oxide-Water Interface ; Journal of Physical Chemistry C; Vol. 115; No. 17; 8573-8579; 10.1021/jp106144p
Giri, Jyotsnendu and Diallo, Mamadou S., et el. (2011) Interactions of Poly(amidoamine) Dendrimers with Human Serum
Albumin: Binding Constants and Mechanisms ; ACS Nano; Vol. 5; No. 5; 3456-3468; 10.1021/nn1021007
Bischof, Steven M. and Cheng, Mu-Jeng, et el. (2011) Functionalization of Rhenium Aryl Bonds by O-Atom Transfer ; Organometallics; Vol. 30; No. 8; 2079-2082; 10.1021/om2002365
González, Ana Z. and Benitez, Diego, et el. (2011) Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines ; Journal of the American Chemical Society; Vol. 133; No. 14; 5500-5507; PMCID PMC3071892; 10.1021/ja200084a
Williams, Bryan N. and Benitez, Diego, et el. (2011) An Unusual Hydrogen Migration/C−H Activation Reaction with Group 3 Metals ; Journal of the American Chemical Society; Vol. 133; No. 13; 4680-4683; 10.1021/ja110505r
Young, Kenneth J. H. and Lokare, Kapil S., et el. (2011) 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 of Molecular Catalysis A: Chemical; Vol. 339; No. 1-2; 17-23; 10.1016/j.molcata.2011.01.029
Coskun, Ali and Spruell, Jason M., et el. (2011) Mechanically Stabilized Tetrathiafulvalene Radical Dimers ; Journal of the American Chemical Society; Vol. 133; No. 12; 4538-4547; 10.1021/ja110584c
Kim, Hyungjun and Goddard, William A., III, et el. (2011) Thermodynamics of d-dimensional hard sphere fluids confined to micropores ; Journal of Chemical Physics; Vol. 134; No. 11; Art. No. 114502; 10.1063/1.3564917
Sha, Yao and Yu, Ted H., et el. (2011) Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts ; Journal of Physical Chemistry Letters; Vol. 2; No. 6; 572-576; 10.1021/jz101753e
Kim, Hyungjun and Jang, Seung Soon, et el. (2011) Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism ; Journal of Physical Chemistry C; Vol. 115; No. 9; 3722-3730; 10.1021/jp1114916
Han, Sang Soo and Choi, Seung-Hoon, et el. (2011) Improved H_2 Storage in Zeolitic Imidazolate Frameworks Using Li^+, Na^+, and K^+ Dopants, with an Emphasis on Delivery H_2 Uptake ; Journal of Physical Chemistry C; Vol. 115; No. 8; 3507-3512; 10.1021/jp200321y
Iglauer, S. and Wu, Y., et el. (2011) Alkyl Polyglycoside/1-Naphthol Formulations: A Case Study of Surfactant Enhanced Oil Recovery ; Tenside Surfactants Detergents; Vol. 48; No. 2; 121-126
Huang, Mingyuan and Pascal, Tod A., et el. (2011) Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations ; Nano Letters; Vol. 11; No. 3; 1241-1246; 10.1021/nl104227t
Basu, Subhadeep and Coskun, Ali, et el. (2011) Donor-Acceptor Oligorotaxanes Made to Order ; Chemistry-A European Journal; Vol. 17; No. 7; 2107-2119; 10.1002/chem.201001822
Zhang, Guoyun and An, Qi, et el. (2011) Composition Dependence of Glass Forming Propensity in Al−Ni Alloys ; Journal of Physical Chemistry C; Vol. 115; No. 5; 2320-2331; 10.1021/jp107382u
Dong, Sijia S. and Nielsen, Robert J., et el. (2011) Electronic Structures of Group 9 Metallocorroles with Axial Ammines ; Inorganic Chemistry; Vol. 50; No. 3; 764-770; 10.1021/ic1005902
Xiao, Hai and Tahir-Kheli, Jamil, et el. (2011) Accurate Band Gaps for Semiconductors from Density Functional Theory ; Journal of Physical Chemistry Letters; Vol. 2; No. 3; 212-217; 10.1021/jz101565j
Golisz, Suzanne R. and Gunnoe, T. Brent, et el. (2011) Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center ; Catalysis Letters; Vol. 141; No. 2; 213-221; 10.1007/s10562-010-0499-5
Jaramillo-Botero, Andres and Su, Julius, et el. (2011) Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments ; Journal of Computational Chemistry; Vol. 32; No. 3; 497-512; 10.1002/jcc.21637
Kim, Soo-Kyung and Li, Youyong, et el. (2011) Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors ; Journal of Chemical Information and Modeling; Vol. 51; No. 2; 420-433; PMCID PMC3070210; 10.1021/ci100375b
Rahaman, Obaidur and van Duin, Adri C. T., et el. (2011) Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization ; Journal of Physical Chemistry B; Vol. 115; No. 2; 249-261; PMCID PMC3042430; 10.1021/jp108642r
Jaramillo-Botero, Andres and Nielsen, Robert, et el. (2011) First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes ; ISBN 9783642249679; Multiscale Molecular Methods in Applied Chemistry; 1-42; 10.1007/128_2010_114
Liu, Xiang Y. and Lokare, Kapil S., et el. (2011) Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands ; Dalton Transactions; Vol. 40; No. 1; 301-304; 10.1039/c0dt00997k
Pascal, Tod A. and Lin, Shiang-Tai, et el. (2011) Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics ; Physical Chemistry Chemical Physics; Vol. 13; No. 1; 169-181; 10.1039/c0cp01549k
Arman, B. and An, Q., et el. (2011) Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading ; Journal of Applied Physics; Vol. 109; No. 1; Art. No. 013503; 10.1063/1.3524559
Iglauer, Stefan and Wu, Yongfu, et el. (2011) Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines ; Journal of Petroleum Science and Engineering; Vol. 75; No. 3-4; 304-311; 10.1016/j.petrol.2010.11.025
Bhalla, Gaurav and Bischof, Steven M., et el. (2011) Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes ; Green Chemistry; Vol. 13; No. 1; 69-81; 10.1039/c0gc00330a
Ess, Daniel H. and Goddard, William A., III, et el. (2010) 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 ; Organometallics; Vol. 29; No. 23; 6459-6472; 10.1021/om100879y
Mueller, Jonathan E. and van Duin, Adri C. T., et el. (2010) Competing, Coverage-Dependent Decomposition Pathways for C_2H_y Species on Nickel (111) ; Journal of Physical Chemistry C; Vol. 114; No. 47; 20028-20041; 10.1021/jp105513g
Ess, Daniel H. and Gunnoe, T. Brent, et el. (2010) Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective ; Organometallics; Vol. 29; No. 24; 6801-6815; 10.1021/om100974q
Pascal, Tod A. and Abrol, Ravinder, et el. (2010) 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 of Biological Chemistry; Vol. 285; No. 48; 37753-37761; PMCID PMC2988380; 10.1074/jbc.M110.122804
Goddard, William A., III and Mueller, Jonathan E., et el. (2010) ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst ; Catalysis Today; Vol. 157; No. 1-4; 71-76; 10.1016/j.cattod.2010.03.069
Han, L. B. and An, Q., et el. (2010) Ultra-elastic and inelastic impact of Cu nanoparticles ; Materials Letters; Vol. 64; No. 20; 2230-2232; 10.1016/j.matlet.2010.07.015
Matsuda, Yuki and Deng, Wei-Qiao, et el. (2010) Contact Resistance for "End-Contacted" Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics ; Journal of Physical Chemistry C; Vol. 114; No. 41; 17845-17850; 10.1021/jp806437y
Mendoza-Cortés, José L. and Han, Sang Soo, et el. (2010) Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment ; Journal of Physical Chemistry A; Vol. 114; No. 40; 10824-10833; 10.1021/jp1044139
Powers, David C. and Benitez, Diego, et el. (2010) Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes ; Journal of the American Chemical Society; Vol. 132; No. 40; 14092-14103; PMCID PMC2954233; 10.1021/ja1036644
Matsuda, Yuki and Tahir-Kheli, Jamil, et el. (2010) Definitive Band Gaps for Single-Wall Carbon Nanotubes ; Journal of Physical Chemistry Letters; Vol. 1; No. 19; 2946-2950; 10.1021/jz100889u
Pascal, Tod A. and Karasawa, Naoki, et el. (2010) Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite ; Journal of Chemical Physics; Vol. 133; No. 13; Art. No. 134114; 10.1063/1.3456543
Shin, Young Shik and Ahmad, Habib, et el. (2010) Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells ; ChemPhysChem; Vol. 11; No. 14; 3063-3069; PMCID PMC3681607; 10.1002/cphc.201000528
Spruell, Jason M. and Coskun, Ali, et el. (2010) Highly stable tetrathiafulvalene radical dimers in
[3]catenanes ; Nature Chemistry; Vol. 2; No. 10; 870-879; 10.1038/nchem.749
Pudar, Sanja and Oxgaard, Jonas, et el. (2010) Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations ; Journal of Physical Chemistry C; Vol. 114; No. 37; 15678-15694; 10.1021/jp103054x
Wang, Jane Z. and Benitez, Diego, et el. (2010) Mechanistic Study of Gold(I)-Catalyzed Intermolecular Hydroamination of Allenes ; Journal of the American Chemical Society; Vol. 132; No. 37; 13064-13071; PMCID PMC2939907; 10.1021/ja105530q
Hashiguchi, Brian G. and Young, Kenneth J. H., et el. (2010) Acceleration of Nucleophilic CH Activation by Strongly Basic Solvents ; Journal of the American Chemical Society; Vol. 132; No. 36; 12542-12545; 10.1021/ja102518m
van Duin, Adri C. T. and Bryantsev, Vyacheslav S., et el. (2010) Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases ; Journal of Physical Chemistry A; Vol. 114; No. 35; 9507-9514; PMCID PMC4224311; 10.1021/jp102272z
Kim, Soo-Kyung and Li, Youyong, et el. (2010) 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 ; ChemMedChem; Vol. 5; No. 9; 1594-1608; PMCID PMC3517062; 10.1002/cmdc.201000175
Liu, Yi and Goddard, William A., III (2010) First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals ; Journal of Physical Chemistry Letters; Vol. 1; No. 17; 2550-2555; 10.1021/jz100615g
Xue, Mei and Kabehie, Sanaz, et el. (2010) A Molecular-Rotor Device for Nonvolatile High-Density Memory Applications ; IEEE Electron Device Letters; Vol. 31; No. 9; 1047-1049; 10.1109/LED.2010.2052018
Wu, Y. and Iglauer, S., et el. (2010) Alkyl Polyglycoside-Sorbitan Ester Formulations for Improved Oil Recovery ; Tenside Surfactants Detergents; Vol. 47; No. 5; 280-287
Wang, Cheng and Olson, Mark A., et el. (2010) Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 107; No. 32; 13991-13996; PMCID PMC2922539; 10.1073/pnas.1009302107
LaLonde, Rebecca L. and Brenzovich, William E., Jr., et el. (2010) Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes ; Chemical Science; Vol. 1; No. 2; 226-233; PMCID PMC3866133; 10.1039/c0sc00255k
Kim, Hugh I. and Kim, Hyungjun, et el. (2010) Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry ; Journal of Physical Chemistry B; Vol. 114; No. 29; 9496-9503; PMCID PMC3695605; 10.1021/jp102332g
Jang, Min Seok and Kim, Hyungjun, et el. (2010) Time dependent behavior of a localized electron at a heterojunction boundary of graphene ; Applied Physics Letters; Vol. 97; No. 4; Art. No. 043504; 10.1063/1.3454909
Brenzovich, William E., Jr. and Benitez, Diego, et el. (2010) Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C-C Bond Formation through Bimolecular Reductive Elimination ; Angewandte Chemie International Edition; Vol. 49; No. 32; 5519-5522; PMCID PMC3433283; 10.1002/anie.201002739
Han, Sang Soo and Choi, Seung-Hoon, et el. (2010) Zeolitic Imidazolate Frameworks as H_2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation ; Journal of Physical Chemistry C; Vol. 114; No. 27; 12039-12047; 10.1021/jp103785u
Yu, Ted H. and Sha, Yao, et el. (2010) Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics ; Journal of Physical Chemistry C; Vol. 114; No. 26; 11527-11533; 10.1021/jp1024735
Jaramillo-Botero, Andres and Blanco, Mario, et el. (2010) First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies ; Journal of Computational and Theoretical Nanoscience; Vol. 7; No. 7; 1238-1256; 10.1166/jctn.2010.1477
Lin, Shiang-Tai and Maiti, Prabal K., et el. (2010) Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations ; Journal of Physical Chemistry B; Vol. 114; No. 24; 8191-8198; 10.1021/jp103120q
Liu, Yi and Consta, Styliani, et el. (2010) Nanoimmiscibility: Selective Absorption of Liquid Methanol-Water Mixtures in Carbon Nanotubes ; Journal of Nanoscience and Nanotechnology; Vol. 10; No. 6; 3834-3843; 10.1166/jnn.2010.1999
Raymand, David and van Duin, Adri C. T., et el. (2010) Water adsorption on stepped ZnO surfaces from MD simulation ; Surface Science; Vol. 604; No. 9-10; 741-752; 10.1016/j.susc.2009.12.012
Cheng, Mu-Jeng and Nielsen, Robert J., et el. (2010) Carbon−Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes ; Organometallics; Vol. 29; No. 9; 2026-2033; 10.1021/om900881x
Wu, Y. and Iglauer, S., et el. (2010) Branched Alkyl Alcohol Propoxylated Sulfate Surfactants for Improved Oil Recovery ; Tenside Surfactants Detergents; Vol. 47; No. 3; 152-161
Anderson, Amos G. and Goddard, William A., III (2010) Generalized valence bond wave functions in quantum Monte Carlo ; Journal of Chemical Physics; Vol. 132; No. 16; Art. No. 164110; 10.1063/1.3377091
Tahir-Kheli, Jamil and Goddard, William A., III (2010) 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 of Physical Chemistry Letters; Vol. 1; No. 8; 1290-1295; 10.1021/jz100265k
Mueller, Jonathan E. and van Duin, Adri C. T., et el. (2010) Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition ; Journal of Physical Chemistry C; Vol. 114; No. 12; 5675-5685; 10.1021/jp9089003
Goddard, William A., III and Kim, Soo-Kyung, et el. (2010) Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure ; Journal of Structural Biology; Vol. 170; No. 1; 10-20; 10.1016/j.jsb.2010.01.001
Li, Y. Y. and Hou, T. J., et el. (2010) Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design ; Current Medicinal Chemistry; Vol. 17; No. 12; 1167-1180
Martin, Jean-Michel and De Barros Bouchet, Maria-Isabel, et el. (2010) Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling ; Journal of Physical Chemistry C; Vol. 114; No. 11; 5003-5011; 10.1021/jp909940j
Mueller, Jonathan E. and van Duin, Adri C. T., et el. (2010) Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel ; Journal of Physical Chemistry C; Vol. 114; No. 11; 4939-4949; 10.1021/jp9035056
Furuya, Takeru and Benitez, Diego, et el. (2010) Mechanism of C−F Reductive Elimination from Palladium(IV) Fluorides ; Journal of the American Chemical Society; Vol. 132; No. 11; 3793-3807; PMCID PMC2852535; 10.1021/ja909371t
Han, Sang Soo and Yu, Ted H., et el. (2010) Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations ; Chemistry of Materials; Vol. 22; No. 6; 2142-2154; 10.1021/cm903760t
Rahaman, Obaidur and van Duin, Adri C. T., et el. (2010) Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride ; Journal of Physical Chemistry A; Vol. 114; No. 10; 3556-3568; 10.1021/jp9090415
Jang, Yun Hee and Goddard, William A., III (2010) Stoddart−Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices ; Journal of Physical Chemistry C; Vol. 114; No. 10; 4611-4616; 10.1021/jp905442c
Jang, Yun Hee and Goddard, William A., III (2010) Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study ; Journal of Physical Chemistry C; Vol. 114; No. 10; 4646-4651; 10.1021/jp910801v
Sha, Yao and Yu, Ted H., et el. (2010) Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction ; Journal of Physical Chemistry Letters; Vol. 1; No. 5; 856-861; 10.1021/jz9003153
Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2010) Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers ; Journal of Physical Chemistry C; Vol. 114; No. 8; 3522-3530; 10.1021/jp907308f
Iglauer, Stefan and Wu, Yongfu, et el. (2010) New surfactant classes for enhanced oil recovery and their tertiary oil recovery potential ; Journal of Petroleum Science and Engineering; Vol. 71; No. 1-2; 23-29; 10.1016/j.petrol.2009.12.009
Ojwang, J. G. O. and Chaudhuri, Santanu, et el. (2010) Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach ; Journal of Chemical Physics; Vol. 132; No. 8; Art. No. 084509; 10.1063/1.3302813
Kim, Hugh I. and Kim, Hyungjun, et el. (2010) Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System ; Journal of the American Chemical Society; Vol. 132; No. 7; 2254-2263; PMCID PMC2830728; 10.1021/ja908477w
Zybin, Sergey V. and Goddard, William A., III, et el. (2010) Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations ; Applied Physics Letters; Vol. 96; No. 8; Art. No. 081918; 10.1063/1.3323103
Bischof, Steven M. and Ess, Daniel H., et el. (2010) Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study ; Organometallics; Vol. 29; No. 4; 742-756; 10.1021/om900036j
Iglauer, S. and Wu, Y., et el. (2010) Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane ; Tenside Surfactants Detergents; Vol. 47; No. 2; 87-97
Miller, Kevin L. and Williams, Bryan N., et el. (2010) Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes ; Journal of the American Chemical Society; Vol. 132; No. 1; 342-355; 10.1021/ja908489p
Fang, Lei and Olson, Mark A., et el. (2010) Mechanically bonded macromolecules ; Chemical Society Reviews; Vol. 39; No. 1; 17-29; 10.1039/b917901a
Maune, Hareem T. and Han, Si-ping, et el. (2010) Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates ; Nature Nanotechnology; Vol. 5; No. 1; 61-66; 10.1038/nnano.2009.311
Ohno, Izumi and Eibl, Guido, et el. (2010) Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family ; American Journal of Physiology. Gastrointestinal and Liver Physiology; Vol. 298; No. 1; G63-G73; PMCID PMC2806098; 10.1152/ajpgi.00257.2009
Trabolsi, Ali and Khashab, Niveen, et el. (2010) Radically enhanced molecular recognition ; Nature Chemistry; Vol. 2; No. 1; 42-49; 10.1038/nchem.479
Su, Julius T. and Goddard, William A., III (2009) The dynamics of highly excited electronic systems: Applications of the electron force field ; Journal of Chemical Physics; Vol. 131; No. 24; Art. No. 244501; 10.1063/1.3272671
Guo, Weifu and Mosenfelder, Jed L., et el. (2009) Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements ; Geochimica et Cosmochimica Acta; Vol. 73; No. 24; 7203-7225; 10.1016/j.gca.2009.05.071
Ahlquist, Mårten and Nielsen, Robert J., et el. (2009) Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts ; Journal of the American Chemical Society; Vol. 131; No. 47; 17110-17115; 10.1021/ja903930e
Wang, Ying and Sessions, Alex L., et el. (2009) Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations ; Geochimica et Cosmochimica Acta; Vol. 73; No. 23; 7060-7075; 10.1016/j.gca.2009.08.019
Wang, Ying Min and Sessions, Alex L., et el. (2009) Equilibrium ^2H/^1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers ; Geochimica et Cosmochimica Acta; Vol. 73; No. 23; 7076-7086; 10.1016/j.gca.2009.08.018
Salmon, Elodie and van Duin, Adri C. T., et el. (2009) Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures ; Organic Geochemistry; Vol. 40; No. 12; 1195-1209; 10.1016/j.orggeochem.2009.09.001
Mueller, Jonathan E. and van Duin, Adri C. T., et el. (2009) Structures, Energetics, and Reaction Barriers for CH_x Bound to the Nickel (111) Surface ; Journal of Physical Chemistry C; Vol. 113; No. 47; 20290-20306; 10.1021/jp810555y
Benitez, Diego and Tkatchouk, Ekaterina, et el. (2009) On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions ; Organic Letters; Vol. 11; No. 21; 4798-4801; PMCID PMC2783583; 10.1021/ol9018002
Kim, Hugh I. and Kim, Hyungjun, et el. (2009) Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry ; Analytical Chemistry; Vol. 81; No. 20; 8289-8297; PMCID PMC2761977; 10.1021/ac900672a
Wang, Sen and Amornwittawat, Natapol, et el. (2009) Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis ; Biochemistry; Vol. 48; No. 40; 9696-9703; PMCID PMC2760095; 10.1021/bi901283p
Zhang, Luzheng and Zybin, Sergey V., et el. (2009) 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 of Physical Chemistry A; Vol. 113; No. 40; 10619-10640; 10.1021/jp901353a
Meier, Steven K. and Young, Kenneth J. H., et el. (2009) Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study ; Organometallics; Vol. 28; No. 18; 5293-5304; 10.1021/om900039s
Tanrikulu, I. Caglar and Schmitt, Emmanuelle, et el. (2009) Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 106; No. 36; 15285-15290; PMCID PMC2741243; 10.1073/pnas.0905735106
Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2009) The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst ; Angewandte Chemie International Edition; Vol. 48; No. 41; 7630-7634; 10.1002/anie.200902574
Benitez, Diego and Shapiro, Nathan D., et el. (2009) A bonding model for gold(I) carbene complexes ; Nature Chemistry; Vol. 1; No. 6; 482-486; PMCID PMC2748951; 10.1038/nchem.331
Xue, Mei and Kabehie, Sanaz, et el. (2009) Room temperature negative differential resistance of a monolayer molecular rotor device ; Applied Physics Letters; Vol. 95; No. 9; Art. No. 093503; 10.1063/1.3222861
Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2009) Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models ; Journal of Physical Chemistry A; Vol. 113; No. 34; 9559-9567; 10.1021/jp904816d
Ess, Daniel H. and Nielsen, Robert J., et el. (2009) Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation ; Journal of the American Chemical Society; Vol. 131; No. 33; 11686-11668; 10.1021/ja902748c
Spruell, Jason M. and Paxton, Walter F., et el. (2009) A Push-Button Molecular Switch ; Journal of the American Chemical Society; Vol. 131; No. 32; 11571-11580; 10.1021/ja904104c
Zhang, Luzheng and van Duin, Adri C. T., et el. (2009) Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field ; Journal of Physical Chemistry B; Vol. 113; No. 31; 10770-10778; 10.1021/jp900194d
Carver, Colin T. and Benitez, Diego, et el. (2009) Reaction of Group III Biheterocyclic Complexes ; Journal of the American Chemical Society; Vol. 131; No. 29; 10269-10278; 10.1021/ja902794w
Ojwang, J. G. O. and van Santen, Rutger A., et el. (2009) Parametrization of a reactive force field for aluminum hydride ; Journal of Chemical Physics; Vol. 131; No. 4; Art. No. 044501; 10.1063/1.3182853
Sajoto, Tissa and Djurovich, Peter I., et el. (2009) Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes ; Journal of the American Chemical Society; Vol. 131; No. 28; 9813-9822; 10.1021/ja903317w
Wen, Shu-Hao and Li, An, et el. (2009) First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors ; Journal of Physical Chemistry B; Vol. 113; No. 26; 8813-8819; 10.1021/jp900512s
Giri, Jyotsnendu and Diallo, Mamadou S., et el. (2009) Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and Water ; Environmental Science and Technology; Vol. 43; No. 13; 5123-5129; 10.1021/es9003747
Liu, Yi and Goddard, William A., III (2009) A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory ; Materials Transactions; Vol. 50; No. 7; 1664-1670
Jiang, De-en and van Duin, Adri C. T., et el. (2009) Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field ; Journal of Physical Chemistry A; Vol. 113; No. 25; 6891-6894; 10.1021/jp902986u
Liu, Yi and Consta, Styliani, et el. (2009) Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-flight Mass Spectrometry ; Journal of Physical Chemistry A; Vol. 113; No. 25; 6865-6875; 10.1021/jp900487x
Liu, Wei-Guang and Zybin, Sergey V., et el. (2009) Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive ; Journal of the American Chemical Society; Vol. 131; No. 22; 7490-7491; 10.1021/ja809725p
Darwanto, Agus and Theruvathu, Jacob A., et el. (2009) Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase ; Journal of Biological Chemistry; Vol. 284; No. 23; 15835-15846; PMCID PMC2708880; 10.1074/jbc.M807846200
Han, Si-ping and Goddard, William A., III (2009) Coupling of Raman radial breathing modes in double-wall carbon nanotubes and bundles of nanotubes ; Journal of Physical Chemistry B; Vol. 113; No. 20; 7199-7204; 10.1021/jp805828g
Merinov, Boris V. and Goddard, William, III (2009) Proton diffusion pathways and rates in Y-doped BaZrO_3 solid oxide electrolyte from quantum mechanics ; Journal of Chemical Physics; Vol. 130; No. 19; Art. No. 194707; 10.1063/1.3122984
Iglauer, Stefan and Wu, Yongfu, et el. (2009) Alkyl polyglycoside surfactant-alcohol cosolvent formulations for improved oil recovery ; Colloids and Surfaces A; Vol. 339; No. 1-3; 48-59; 10.1016/j.colsurfa.2009.01.015
Han, Sang Soo and Mendoza-Cortés, José L., et el. (2009) Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks ; Chemical Society Reviews; Vol. 38; No. 5; 1460-1476; 10.1039/b802430h
Yoon, Il and Benítez, Diego, et el. (2009) Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene ; Crystal Growth and Design; Vol. 9; No. 5; 2300-2309; 10.1021/cg801106h
Benitez, Diego and Tkatchouk, Ekaterina, et el. (2009) Conformational analysis of olefin-carbene ruthenium metathesis catalysts ; Organometallics; Vol. 28; No. 8; 2643-2645; 10.1021/om900041j
Young, Kenneth J. H. and Oxgaard, Jonas, et el. (2009) Experimental realization of catalytic CH_4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability ; Chemical Communications; Vol. 2009; No. 22; 3270-3272; 10.1039/b823303a
Tahir-Kheli, Jamil and Goddard, William A., III (2009) The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors ; Chemical Physics Letters; Vol. 472; No. 4-6; 153-165; 10.1016/j.cplett.2009.02.025
Maiti, Prabal K. and Li, Youyong, et el. (2009) Structure of polyamidoamide dendrimers up to limiting generations : a mesoscale description ; Journal of Chemical Physics; Vol. 130; No. 14; Art. No. 144902; 10.1063/1.3105338
Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2009) Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters ; Journal of Chemical Theory and Computation; Vol. 5; No. 4; 1016-1026; 10.1021/ct800549f
Zhang, Ying and Xu, Xin, et el. (2009) Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 106; No. 13; 4963-4968; PMCID PMC2664054; 10.1073/pnas.0901093106
Keith, John A. and Nielsen, Robert J., et el. (2009) Comment on "Mechanism and Kinetics of the Wacker Process : a quantum mechanical approach" ; Organometallics; Vol. 28; No. 6; 1618-1619; 10.1021/om800013p
Leavitt, Christopher M. and Bryantsev, Vyacheslav S., et el. (2009) Addition of H_2O and O_2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations ; Journal of Physical Chemistry A; Vol. 113; No. 11; 2350-2358; 10.1021/jp807651c
Ahlquist, Mårten and Periana, Roy A., et el. (2009) C–H activation in strongly acidic media. The co-catalytic effect of the reaction medium ; Chemical Communications; Vol. 2009; No. 17; 2373-2375; 10.1039/b821854d
Kim, Hyungjun and Goddard, William A., III, et el. (2009) Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices ; Journal of Physical Chemistry A; Vol. 113; No. 10; 2136-2143; 10.1021/jp809213m
Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2009) Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel ; Journal of Physical Chemistry A; Vol. 113; No. 9; 1740-1746; 10.1021/jp8081479
Liu, Yu and Bryantsev, Vyacheslav S., et el. (2009) PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling ; Journal of the American Chemical Society; Vol. 131; No. 8; 2798-2799; 10.1021/ja8100227
Salmon, Elodie and van Duin, Adri C. T., et el. (2009) Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field ; Organic Geochemistry; Vol. 40; No. 3; 416-427; 10.1016/j.orggeochem.2008.08.012
Tenn, William J., III and Conley, Brian L., et el. (2009) Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV) ; Journal of the American Chemical Society; Vol. 131; No. 7; 2466-2468; 10.1021/ja806814c
Stewart, Ian C. and Benitez, Diego, et el. (2009) Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis ; Journal of the American Chemical Society; Vol. 131; No. 5; 1931-1938; PMCID PMC2638209; 10.1021/ja8078913
Keith, Jason M. and Goddard, William A., III (2009) Mechanism for Activation of Molecular Oxygen by cis- and trans-(Pyridine)_2Pd(OAc)H: Pd^0 versus Direct Insertion ; Journal of the American Chemical Society; Vol. 131; No. 4; 1416-1425; 10.1021/ja8040459
Su, Julius T. and Goddard, William A., III (2009) Mechanisms of Auger-induced chemistry derived from wave packet dynamics ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 106; No. 4; 1001-1005; PMCID PMC2633535; 10.1073/pnas.0812087106
Kim, Hyungjun and Deng, Wei-Qiao, et el. (2009) Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation ; Journal of Physical Chemistry C; Vol. 113; No. 3; 819-826; 10.1021/jp804873s
Yoon, II and Benítez, Diego, et el. (2009) Functionally Rigid and Degenerate Molecular Shuttles ; Chemistry: a European Journal; Vol. 15; No. 5; 1115-1122; 10.1002/chem.200802096
Chenoweth, Kimberly and Chenoweth, David, et el. (2009) Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey ; Organic and Biomolecular Chemistry; Vol. 7; No. 24; 5255-5258; 10.1039/b911482c
Ahlquist, Mårten and Periana, Roy A., et el. (2009) C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium ; Chemical Communications; Vol. 17; 2373-2375; 10.1039/b821854d
Ojwang', J. G. O. and van Santen, Rutger, et el. (2008) Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field ; Journal of Chemical Physics; Vol. 129; No. 24; Art. No. 244506; 10.1063/1.3050278
Ess, Daniel H. and Bischof, Steven M., et el. (2008) 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) ; Organometallics; Vol. 27; No. 24; 6440-6445; 10.1021/om8006568
Benitez, Diego and Tkatchouk, Ekaterina, et el. (2008) Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR) ; Chemical Communications; Vol. 2008; No. 46; 6194-6196; 10.1039/b815665d
Yam, ChiYung and Mo, Yan, et el. (2008) Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit ; Nanotechnology; Vol. 19; No. 49; Art. No. 495203; 10.1088/0957-4484/19/49/495203
Heo, Jiyoung and Ja, William W., et el. (2008) The Predicted Binding Site and Dynamics of Peptide Inhibitors to the Methuselah GPCR from Drosophila melanogaster ; Biochemistry; Vol. 47; No. 48; 12740-12749; PMCID PMC2900200; 10.1021/bi801335p
Kam, Victor Wai Tak and Goddard, William A., III (2008) Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements ; Journal of Chemical Theory and Computation; Vol. 4; No. 12; 2160-2169; PMCID PMC4692055; 10.1021/ct800196k
George, Christopher and Yoshida, Hidehiro, et el. (2008) Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations ; Journal of Physical Chemistry B; Vol. 112; No. 47; 14888-14897; 10.1021/jp061759l
Abou-Rachid, H. and Song, Y., et el. (2008) Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations ; Journal of Physical Chemistry A; Vol. 112; No. 46; 11914-11920; 10.1021/jp8026644
Fisher, Daniel R. and Kent, David R., IV, et el. (2008) An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations ; Journal of Computational Chemistry; Vol. 29; No. 14; 2335-2343; 10.1002/jcc.20965
van Duin, Adri C. T. and Merinov, Boris V., et el. (2008) ReaxFF Reactive Force Field for the Y-Doped BaZrO_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems ; Journal of Physical Chemistry A; Vol. 112; No. 45; 11414-11422; 10.1021/jp801082q
Grasselli, Robert K. and Goddard, William A., III (2008) Recent advances in selective oxidation catalysis ; Topics in Catalysis; Vol. 50; No. 1-4; 1-1; 10.1007/s11244-008-9105-0
Goddard, William A., III and Chenoweth, Kimberley, et el. (2008) Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts ; Topics in catalysis; Vol. 50; No. 1-4; 2-18; 10.1007/s11244-008-9096-x
Järvi, T. T. and Kuronen, A., et el. (2008) Development of a ReaxFF description for gold ; European Physical Journal B; Vol. 66; No. 1; 75-79; 10.1140/epjb/e2008-00378-3
Benitez, Diego and Tkatchouk, Ekaterina, et el. (2008) Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules ; Journal of the American Chemical Society; Vol. 130; No. 45; 14928-14929; 10.1021/ja805953u
Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2008) Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model ; Journal of Physical Chemistry A; Vol. 112; No. 38; 9104-9112; 10.1021/jp804373p
Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2008) Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts ; Journal of Physical Chemistry C; Vol. 112; No. 37; 14645-14654; 10.1021/jp802134x
Ojwang', J. G. O. and van Santen, Rutger, et el. (2008) Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH ; ISBN 978-0-7354-0574-5; Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering; 23-27; 10.1063/1.2997304
Chenoweth, D. M. and Chenoweth, K., et el. (2008) Lancifodilactone G : insights about an unusually stable enol ; Journal of Organic Chemistry; Vol. 73; No. 17; 6853-6856; 10.1021/jo8012385
Han, Sang Soo and Goddard, William A., III (2008) High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations ; Journal of Physical Chemistry C; Vol. 112; No. 35; 13431-13436; 10.1021/jp800832b
Han, Sang Soo and Furukawa, Hiroyasu, et el. (2008) Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials ; Journal of the American Chemical Society; Vol. 130; No. 35; 11580-11581; 10.1021/ja803247y
Liu, Bin and Lusk, Mark T., et el. (2008) Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) ; Molecular Simulation; Vol. 34; No. 10-15; 967-972; 10.1080/08927020802178609
Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field ; Journal of Physical Chemistry C; Vol. 112; No. 33; 12663-12668; 10.1021/jp711825a
Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field ; Journal of Physical Chemistry C; Vol. 112; No. 33; 12663-12668; 10.1021/jp711825a
Matta, C. and Joly-Pottuz, L., et el. (2008) Superlubricity and tribochemistry of polyhydric alcohols ; Physical Review B; Vol. 78; No. 8; Art. No. 085436; 10.1103/PhysRevB.78.085436
Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2008) Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models ; Journal of Physical Chemistry B; Vol. 112; No. 32; 9709-9719; 10.1021/jp802665d
Xu, Zhitao and Oxgaard, Jonas, et el. (2008) The Mechanism by Which Ionic Liquids Enable Shilov-Type CH Activation in an Oxidizing Medium ; Organometallics; Vol. 27; No. 15; 3770-3773; 10.1021/om800274f
Bray, Jenelle K. and Goddard, William A., III (2008) The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists ; Journal of Molecular Graphics and Modelling; Vol. 27; No. 1; 66-81; 10.1016/j.jmgm.2008.02.006
Matsuda, Yuki and Deng, Wei-Qiao, et el. (2008) Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors ; Journal of Physical Chemistry C; Vol. 112; No. 29; 11042-11049; 10.1021/jp8021776
McAlpine, Michael C. and Agnew, Heather D., et el. (2008) Peptide−Nanowire Hybrid Materials for Selective Sensing of Small Molecules ; Journal of the American Chemical Society; Vol. 130; No. 29; 9583-9589; PMCID PMC3716463; 10.1021/ja802506d
Bryantsev, Vyacheslav S. and de Jong, Wibe A., et el. (2008) Two-Electron Three-Centered Bond in Side-On (η^2) Uranyl(V) Superoxo Complexes ; Journal of Physical Chemistry A; Vol. 112; No. 26; 5777-5780; 10.1021/jp804202q
Jang, Yun Hee and Goddard, William A., III (2008) Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study ; Journal of Physical Chemistry C; Vol. 112; No. 23; 8715-8720; 10.1021/jp800201z
Ojwang, J. G. O. and van Santen, Rutger, et el. (2008) Modeling the sorption dynamics of NaH using a reactive force field ; Journal of Chemical Physics; Vol. 128; No. 16; Art. No. 164714; 10.1063/1.2908737
van Duin, Adri C. T. and Merinov, Boris V., et el. (2008) ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia ; Journal of Physical Chemistry A; Vol. 112; No. 14; 3133-3140; 10.1021/jp076775c
Liu, Pingfang and Theruvathu, Jacob A., et el. (2008) Mechanisms of base selection by the E.coli mispaired uracil glycosylase ; Journal of Biological Chemistry; Vol. 283; No. 14; 8829-8836; PMCID PMC2276368; 10.1074/jbc.M707174200
Kim, Hyungjun and Kim, Hugh I., et el. (2008) Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N_2 ; Analytical Chemistry; Vol. 80; No. 6; 1928-1936; 10.1021/ac701888e
Diallo, Mamadou S. and Arasho, Wondwossen, et el. (2008) Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and Poly(propyleneimine) Dendrimers in Aqueous Solutions ; Environmental Science and Technology; Vol. 42; No. 5; 1572-1579; 10.1021/es0715905
Wu, Yongfu and Shuler, Patrick J., et el. (2008) An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds ; SPE Journal; Vol. 13; No. 1; 26-34; 10.2118/99612-PA
Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets ; Journal of Physical Chemistry A; Vol. 112; No. 7; 1392-1402; 10.1021/jp074806y
Sandler, S. I. and Wang, S., et el. (2008) Reply to "Comments on 'Refinement of COSMO−SAC and the Applications'" ; Industrial & Engineering Chemistry Research; Vol. 47; No. 4; 1353-1354; 10.1021/ie071600a
Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2008) ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation ; Journal of Physical Chemistry A; Vol. 112; No. 5; 1040-1053; 10.1021/jp709896w
Conley, Brian L. and Ganesh, Somesh K., et el. (2008) Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state ; Angewandte Chemie International Edition; Vol. 47; No. 41; 7849-7852; 10.1002/anie.200802575
Gonzales, Jason M. and DiStasio, Robert, Jr., et el. (2007) Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M−CH_3 Bond ; Journal of the American Chemical Society; Vol. 129; No. 51; 15794-15804; 10.1021/ja0714742
De Barros Bouchet, M. I. and Matta, C., et el. (2007) Superlubricity mechanism of diamond-like carbon with glycerol. Coupling of experimental and simulation studies ; Journal of Physics: Conference Series; Vol. 89; Art. No. 012003; 10.1088/1742-6596/89/1/012003
Jang, Yun Hee and Blanco, Mario, et el. (2007) Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations ; Journal of Physical Chemistry B; Vol. 111; No. 46; 13173-13179; 10.1021/jp072792q
Pudar, Sanja and Oxgaard, Jonas, et el. (2007) Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations ; Journal of Physical Chemistry C; Vol. 111; No. 44; 16405-16415; 10.1021/jp074452a
Su, Julius T. and Goddard, William A., III (2007) Excited Electron Dynamics Modeling of Warm Dense Matter ; Physical Review Letters; Vol. 99; No. 18; Art. No. 185003; 10.1103/PhysRevLett.99.185003
Toberer, E. S. and Sasaki, K. A., et el. (2007) Local structure of interstitial Zn in β-Zn_4Sb_3 ; Physica Status Solidi - Rapid Research Letters; Vol. 1; No. 6; 253-255; 10.1002/pssr.200701168
Heo, Jiyoung and Vaidehi, Nagarajan, et el. (2007) Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site ; Journal of Molecular Graphics and Modelling; Vol. 26; No. 4; 800-812; PMCID PMC2151207; 10.1016/j.jmgm.2007.07.003
Han, Sang Soo and Goddard, William A., III (2007) Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior ; Journal of Physical Chemistry C; Vol. 111; No. 42; 15185-15191; 10.1021/jp075389s
Buehler, Markus J. and Tang, Harvey, et el. (2007) Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals ; Physical Review Letters; Vol. 99; No. 16; Art. No. 165502; 10.1103/PhysRevLett.99.165502
Keith, John A. and Nielsen, Robert J., et el. (2007) Unraveling the Wacker Oxidation Mechanisms ; Journal of the American Chemical Society; Vol. 129; No. 41; 12342-12343; 10.1021/ja072400t
Nomura, Ken-ichi and Kalia, Rajiv K., et el. (2007) Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation ; Physical Review Letters; Vol. 99; No. 14; Art. No. 148303; 10.1103/PhysRevLett.99.148303
Keith, John A. and Behenna, Douglas C., et el. (2007) The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands ; Journal of the American Chemical Society; Vol. 129; No. 39; 11876-11877; 10.1021/ja070516j
Diallo, Mamadou S. and Falconer, Kwesi, et el. (2007) Dendritic Anion Hosts: Perchlorate Uptake by G5-NH_2 Poly(propyleneimine) Dendrimer in Water and Model Electrolyte Solutions ; Environmental Science and Technology; Vol. 41; No. 18; 6521-6527; 10.1021/es0710959
Li, Youyong and Zhu, Fangqiang, et el. (2007) Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist ; Journal of the American Chemical Society; Vol. 129; No. 35; 10720-10731; PMCID PMC2535578; 10.1021/ja070865d
Keith, Jason M. and Goddard, William A., III, et el. (2007) Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion ; Journal of the American Chemical Society; Vol. 129; No. 34; 10361-10369; 10.1021/ja070462d
Deng, Wei-Qiao and Matsuda, Yuki, et el. (2007) Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics ; Journal of the American Chemical Society; Vol. 129; No. 32; 9834-9835; 10.1021/ja061443r
Matsuda, Yuki and Deng, Wei-Qiao, et el. (2007) Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics ; Journal of Physical Chemistry C; Vol. 111; No. 29; 11113-11116; 10.1021/jp072794a
Han, Sang Soo and Goddard, William A., III (2007) Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature ; Journal of the American Chemical Society; Vol. 129; No. 27; 8422-8423; 10.1021/ja072599+
Tahir-Kheli, Jamil and Goddard, William A., III (2007) Chiral plaquette polaron theory of cuprate superconductivity ; Physical Review B; Vol. 76; No. 1; Art. No. 014514; 10.1103/PhysRevB.76.014514
Maiti, Prabal K. and Pascal, Tod A., et el. (2007) Understanding DNA based Nanostructures ; Journal of Nanoscience and Nanotechnology; Vol. 7; No. 6; 1712-1720; 10.1166/jnn.2007.704
Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2007) pK_a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model ; Journal of Physical Chemistry A; Vol. 111; No. 20; 4422-4430; 10.1021/jp071040t
Cheng, Mu-Jeng and Chenoweth, Kimberly, et el. (2007) Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V_4O_(10)Cluster ; Journal of Physical Chemistry C; Vol. 111; No. 13; 5115-5127; 10.1021/jp0663917
Zhang, Qing and Qi, Yue, et el. (2007) Origin of static friction and its relationship to adhesion at the atomic scale ; Physical Review B; Vol. 75; No. 14; Art. No. 144114; 10.1103/PhysRevB.75.144114
Cozmuta, Ioana and Blanco, Mario, et el. (2007) Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations ; Journal of Physical Chemistry B; Vol. 111; No. 12; 3151-3166; 10.1021/jp062942h
Kim, Yong-Hoon and Goddard, William A., III (2007) Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches ; Journal of Physical Chemistry C; Vol. 111; No. 12; 4831-4837; 10.1021/jp065302n
Oxgaard, Jonas and Tenn, William J., III, et el. (2007) Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism ; Organometallics; Vol. 26; No. 7; 1565-1567; 10.1021/om061189b
Gonzales, Jason M. and Oxgaard, Jonas, et el. (2007) Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands ; Organometallics; Vol. 26; No. 6; 1505-1511; 10.1021/om0606901
Jang, Seung Soon and Goddard, William A., III, et el. (2007) Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations ; Journal of Physical Chemistry B; Vol. 111; No. 7; 1729-1737; 10.1021/jp0656330
Jacob, Timo and Blanco, Mario, et el. (2007) Linking Molecular Switches to Platinum Electrodes Studied with DFT ; Journal of Physical Chemistry C; Vol. 111; No. 6; 2749-2758; 10.1021/jp0632844
Jang, Seung Soon and Goddard, William A., III (2007) 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 of Physical Chemistry C; Vol. 111; No. 6; 2759-2769; 10.1021/jp066014u
Ryman-Rasmussen, Jessica P. and Griffith, Adam, et el. (2007) Functional selectivity of dopamine D_1 receptor agonists in regulating the fate of internalized receptors ; Neuropharmacology; Vol. 52; No. 2; 562-575; PMCID PMC1855220; 10.1016/j.neuropharm.2006.08.028
Tang, Harvey and Rye, Janet, et el. (2007) Quantization of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF Modeling ; ISBN 978-1-55899-866-7; Amorphous and Polycrystalline Thin-Film Silicon Science and Technology; 149-154
Yu, Hongbin and Webb, Lauren J., et el. (2006) Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/Alkylation Process ; Journal of Physical Chemistry B; Vol. 110; No. 47; 23898-23903; 10.1021/jp063655g
Su, Haibin and Goddard, William A., III, et el. (2006) Dynamic friction force in a carbon peapod oscillator ; Nanotechnology; Vol. 17; No. 22; 5691-5695; 10.1088/0957-4484/17/22/026
Keith, Jason M. and Muller, Richard P., et el. (2006) Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)−Hydride Bond ; Inorganic Chemistry; Vol. 45; No. 24; 9631-9633; 10.1021/ic061392z
Zhang, Qingsong and Goddard, William A., III (2006) Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric ; Applied Physics Letters; Vol. 89; No. 18; Art. No. 182903; 10.1063/1.2374676
Duan, Gang and Lind, Mary Laura, et el. (2006) Strong configurational dependence of elastic properties for a binary model metallic glass ; Applied Physics Letters; Vol. 89; No. 15; Art. No. 151901; 10.1063/1.2360203
Tenn, William J., III and Young, Kenneth J. H., et el. (2006) Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex ; Organometallics; Vol. 25; No. 21; 5173-5175; 10.1021/om060657e
Zhang, Qingsong and Çağin, Tahir, et el. (2006) The ferroelectric and cubic phases in BaTiO_3 ferroelectrics are also antiferroelectric ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 103; No. 40; 14695-14700; PMCID PMC1595414; 10.1073/pnas.0606612103
Young, Kenneth J. H. and Meier, Steven K., et el. (2006) Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4'-di-tert-butyl-2,2-Bipyridine Complex ; Organometallics; Vol. 25; No. 20; 4734-4737; 10.1021/om060410h
Li, Youyong and Goddard, William A., III (2006) Continuous Self-Avoiding Walk with Application to the Description of Polymer Chains ; Journal of Physical Chemistry B; Vol. 110; No. 37; 18134-18137; 10.1021/jp064374b
Vaidehi, Nagarajan and Schyler, Sabine, et el. (2006) Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation ; Journal of Biological Chemistry; Vol. 281; No. 37; 27613-27620; 10.1074/jbc.M601389200
Gama, Cristal I. and Tully, Sarah E., et el. (2006) Sulfation patterns of glycosaminoglycans encode molecular recognition and activity ; Nature Chemical Biology; Vol. 2; No. 9; 467-473; 10.1038/nchembio810
Trabanino, Rene J. and Vaidehi, Nagarajan, et el. (2006) Exploring the Molecular Mechanism for Color Distinction in Humans ; Journal of Physical Chemistry B; Vol. 110; No. 34; 17230-17239; 10.1021/jp057144q
Persson, P. and Lundqvist, M. J., et el. (2006) Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals ; ISBN 9780819464040; Physical Chemistry of Interfaces and Nanomaterials V; Art. No. 63250P; 10.1117/12.681717
Nemanick, E. Joseph and Solares, Santiago D., et el. (2006) Quantum Mechanics Calculations of the Thermodynamically Controlled Coverage and Structure of Alkyl Monolayers on Si(111) Surfaces ; Journal of Physical Chemistry B; Vol. 110; No. 30; 14842-14848; 10.1021/jp060640+
Wang, Shu and Lin, Shiang-Tai, et el. (2006) Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances ; Industrial & Engineering Chemistry Research; Vol. 45; No. 16; 5426-5434; 10.1021/ie050352k
Nielsen, Robert J. and Goddard, William A., III (2006) Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes ; Journal of the American Chemical Society; Vol. 128; No. 30; 9651-9660; 10.1021/ja060915z
van Duin, Adri C. T. and Zybin, Sergey V., et el. (2006) Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions ; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005; 581-584; 10.1063/1.2263389
Oleynik, I. I. and Conroy, M., et el. (2006) Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies ; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005; 573-576; 10.1063/1.2263387
Zhang, L. and Zybin, S. V., et el. (2006) Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics ; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005; 585-588; 10.1063/1.2263390
Zhang, Luzheng and Zybin, Sergey V., et el. (2006) Thermal Decomposition of Energetic Materials by ReaxFF Reactive Molecular Dynamics ; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005; 589-592; 10.1063/1.2263391
Conley, Brian L. and Ganesh, Somesh K., et el. (2006) Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer ; Journal of the American Chemical Society; Vol. 128; No. 28; 9018-9019; 10.1021/ja062417w
Goddard, William A., III and van Duin, Adri, et el. (2006) Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x ; Topics in Catalysis; Vol. 38; No. 1-3; 93-103; 10.1007/s11244-006-0074-x
Kim, Hugh I. and Goddard, William A., III, et el. (2006) Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules ; Journal of Physical Chemistry A; Vol. 110; No. 25; 7777-7786; 10.1021/jp055944v
Kim, Yong-Hoon and Tahir-Kheli, Jamil, et el. (2006) First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices ; Physical Review B; Vol. 73; No. 23; Art. No. 235419; 10.1103/PhysRevB.73.235419
Ziatdinov, Vadim R. and Oxgaard, Jonas, et el. (2006) Carboxylic Solvents and O-Donor Ligand Effects on CH Activation by Pt(II) ; Journal of the American Chemical Society; Vol. 128; No. 23; 7404-7405; 10.1021/ja060973k
Conley, Brian L. and Tenn, William J., III, et el. (2006) Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons ; Journal of Molecular Catalysis A: Chemical; Vol. 251; No. 1-2; 8-23; 10.1016/j.molcata.2006.02.035
Wang, S. and Lin, S.-T., et el. (2006) Reply to the Comment on "Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances" ; Industrial & Engineering Chemistry Research; Vol. 45; No. 10; 3767-3767; 10.1021/ie060279d
McClendon, Christopher L. and Vaidehi, Nagarajan, et el. (2006) Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations ; Protein Engineering, Design and Selection; Vol. 19; No. 5; 195-203; 10.1093/protein/gzl001
Solares, Santiago D. and Michalak, David J., et el. (2006) Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH_3 Surface ; Journal of Physical Chemistry B; Vol. 110; No. 16; 8171-8175; 10.1021/jp056796b
Jang, Seung Soon and Goddard, William A., III (2006) Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations ; Journal of Physical Chemistry B; Vol. 110; No. 15; 7992-8001; 10.1021/jp056685c
Jang, Yun Hee and Goddard, William A., III (2006) Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model ; Journal of Physical Chemistry B; Vol. 110; No. 15; 7660-7665; 10.1021/jp055473c
Kim, Yong-Hoon and Jang, Seung Soon, et el. (2006) Possible performance improvement in [2]catenane molecular electronic switches ; Applied Physics Letters; Vol. 88; No. 16; Art. No. 163112; 10.1063/1.2195087
Tong, Chinghang and Blanco, Mario, et el. (2006) Secondary Organic Aerosol Formation by Heterogeneous Reactions of Aldehydes and Ketones: A Quantum Mechanical Study ; Environmental Science and Technology; Vol. 40; No. 7; 2333-2338; 10.1021/es0519785
Solares, Santiago D. and Yu, Hongbin, et el. (2006) Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits ; Journal of the American Chemical Society; Vol. 128; No. 12; 3850-3851; 10.1021/ja055408g
Spijker, Peter and Vaidehi, Nagarajan, et el. (2006) Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 103; No. 13; 4882-4887; PMCID PMC1458764; 10.1073/pnas.0511329103
Oxgaard, Jonas and Bhalla, Gaurav, et el. (2006) Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Olefins ; Organometallics; Vol. 25; No. 7; 1618-1625; 10.1021/om050890x
Keith, John A. and Oxgaard, Jonas, et el. (2006) Inaccessibility of β-Hydride Elimination from −OH Functional Groups in Wacker-Type Oxidation ; Journal of the American Chemical Society; Vol. 128; No. 10; 3132-3133; 10.1021/ja0533139
Buehler, Markus J. and van Duin, Adri C. T., et el. (2006) Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field ; Physical Review Letters; Vol. 96; No. 9; Art. No. 095505; 10.1103/PhysRevLett.96.095505
Molinero, Valeria and Goddard, William A. (2006) Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms ; ISBN 9780841239531; NMR Spectroscopy and Computer Modeling of Carbohydrates; 271-284; 10.1021/bk-2006-0930.ch015
Ludwig, Jeffery and Vlachos, Dionisios G., et el. (2006) Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field ; Journal of Physical Chemistry B; Vol. 110; No. 9; 4274-4282; 10.1021/jp0561064
Maiti, Prabal K. and Pascal, Tod A., et el. (2006) Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution ; Biophysical Journal; Vol. 90; No. 5; 1463-1479; PMCID PMC1367300; 10.1529/biophysj.105.064733
Persson, P. and Lundqvist, M. J., et el. (2006) Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals ; Journal of Chemical Theory and Computation; Vol. 2; No. 2; 441-451; 10.1021/ct050141x
Goddard, William A., III and Merinov, Boris, et el. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes ; Molecular Simulation; Vol. 32; No. 3-4; 251-268; 10.1080/08927020600599709
Ma, Qisheng and Chakraborty, Deb, et el. (2006) Alkylation of Phenol: A Mechanistic View ; Journal of Physical Chemistry A; Vol. 110; No. 6; 2246-2252; 10.1021/jp0560213
Shin, Weon Ho and Yang, Seong Ho, et el. (2006) Ni-dispersed fullerenes: Hydrogen storage and desorption properties ; Applied Physics Letters; Vol. 88; No. 5; Art. No. 053111; 10.1063/1.2168775
Molinero, Valeria and Goddard, William A., III (2006) How does water diffuse in glasses of carbohydrates? ; ISBN 978-0-8493-2993-7; Water Properties of Food, Pharmaceutical, and Biological Materials; 39-57
Solares, Santiago D. and Dasgupta, Siddharth, et el. (2005) Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces ; Langmuir; Vol. 21; No. 26; 12404-12414; 10.1021/la052029s
Deng, Wei-Qiao and Flood, Amar H., et el. (2005) An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane ; Journal of the American Chemical Society; Vol. 127; No. 46; 15994-15995; 10.1021/ja0431298
Han, Sang Soo and Kim, Hyun Seok, et el. (2005) Nanopores of carbon nanotubes as practical hydrogen storage media ; Applied Physics Letters; Vol. 87; No. 21; Art. No. 213113; 10.1063/1.2133928
Bhalla, Gaurav and Oxgaard, Jonas, et el. (2005) Hydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation ; Organometallics; Vol. 24; No. 23; 5499-5502; 10.1021/om050614i
Jang, Seung Soon and Jang, Yun Hee, et el. (2005) Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface ; Journal of the American Chemical Society; Vol. 127; No. 42; 14804-14816; 10.1021/ja0531531
Su, Julius T. and Goddard, William A., III (2005) Enhancing 2-Iodoxybenzoic Acid Reactivity by Exploiting a Hypervalent Twist ; Journal of the American Chemical Society; Vol. 127; No. 41; 14146-14147; 10.1021/ja054446x
Tenn, William J., III and Young, Kenneth J. H., et el. (2005) CH Activation with an O-Donor Iridium−Methoxo Complex ; Journal of the American Chemical Society; Vol. 127; No. 41; 14172-14173; 10.1021/ja051497l
Rudner, Mark S. and Jeremic, Senka, et el. (2005) 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 of Physical Chemistry A; Vol. 109; No. 40; 9076-9082; 10.1021/jp052925c
Rudner, Mark S. and Kent, David R., IV, et el. (2005) Intramolecular Hydrogen Bonding in Disubstituted Ethanes: General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of Succinamate Monoanion ; Journal of Physical Chemistry A; Vol. 109; No. 40; 9083-9088; 10.1021/jp052953v
Diallo, Mamadou S. and Glinka, Charles J., et el. (2005) Characterization of Nanoparticles and Colloids in Aquatic Systems 1. Small Angle Neutron Scattering Investigations of Suwannee River Fulvic Acid Aggregates in Aqueous Solutions ; Journal of Nanoparticle Research; Vol. 7; No. 4-5; 435-448; 10.1007/s11051-005-7524-4
Chisholm, Calum R. I. and Jang, Yun Hee, et el. (2005) Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study ; Physical Review B; Vol. 72; No. 13; Art. No. 134103; 10.1103/PhysRevB.72.134103
Keith, Jason M. and Nielsen, Robert J., et el. (2005) Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium ; Journal of the American Chemical Society; Vol. 127; No. 38; 13172-13179; 10.1021/ja043094b
Han, Sang Soo and Kang, Jeung Ku, et el. (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption ; Journal of Chemical Physics; Vol. 123; No. 11; Art. No. 114704; 10.1063/1.1999629
Han, Sang Soo and Kang, Jeung Ku, et el. (2005) The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development ; Journal of Chemical Physics; Vol. 123; No. 11; Art. No. 114703; 10.1063/1.1999628
Kang, Jeung Ku and Kim, Se Yun, et el. (2005) A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases ; Applied Physics Letters; Vol. 87; No. 11; Art. No. 111904; 10.1063/1.2042632
Solares, Santiago D. and Matsuda, Yuki, et el. (2005) Influence of the Carbon Nanotube Probe Tilt Angle on the Effective Probe Stiffness and Image Quality in Tapping-Mode Atomic Force Microscopy ; Journal of Physical Chemistry B; Vol. 109; No. 35; 16658-16664; 10.1021/jp052758g
Xu, Peng and Çağin, Tahir, et el. (2005) Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper ; Journal of Chemical Physics; Vol. 123; No. 10; Art. No. 104506; 10.1063/1.1881052
Benitez, Diego and Goddard, William A., III (2005) The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations ; Journal of the American Chemical Society; Vol. 127; No. 35; 12218-12219; 10.1021/ja051796a
Bhalla, Gaurav and Liu, Xiang Yang, et el. (2005) Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C−H Activation Studies with Benzene ; Journal of the American Chemical Society; Vol. 127; No. 32; 11372-11389; 10.1021/ja051532o
van Duin, Adri C. T. and Zeiri, Yehuda, et el. (2005) Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide ; Journal of the American Chemical Society; Vol. 127; No. 31; 11053-11062; 10.1021/ja052067y
Chen, Nan and Lusk, Mark T., et el. (2005) Mechanical properties of connected carbon nanorings via molecular dynamics simulation ; Physical Review B; Vol. 72; No. 8; Art. No. 085416; 10.1103/PhysRevB.72.085416
Molinero, Valeria and Goddard, William A., III (2005) Microscopic mechanism of water diffusion in glucose glasses ; Physical Review Letters; Vol. 95; No. 4; Art. No. 045701; 10.1103/PhysRevLett.95.045701
Zhang, Qing and Qi, Yue, et el. (2005) Atomic simulations of kinetic friction and its velocity dependence at Al / Al and α-Al₂O₃ / α-Al₂O₃ interfaces ; Physical Review B; Vol. 72; No. 4; Art. No. 045406; 10.1103/PhysRevB.72.045406
Feldmann, Michael T. and Widicus, Susanna L., et el. (2005) Aminomethanol water elimination: Theoretical examination ; Journal of Chemical Physics; Vol. 123; No. 3; Art. No. 034304; 10.1063/1.1935510
Liu, Yi and Flood, Amar H., et el. (2005) Linear Artificial Molecular Muscles ; Journal of the American Chemical Society; Vol. 127; No. 27; 9745-9759; 10.1021/ja051088p
Kim, Yong-Hoon and Jang, Seung Soon, et el. (2005) Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study ; Journal of Chemical Physics; Vol. 122; No. 24; Art. No. 244703; 10.1063/1.1937391
Bhalla, Gaurav and Oxgaard, Jonas, et el. (2005) Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III) Organometallic Complex ; Organometallics; Vol. 24; No. 13; 3229-3232; 10.1021/om0501733
Solares, Santiago D. and Esplandiu, Maria J., et el. (2005) Mechanisms of Single-Walled Carbon Nanotube Probe−Sample Multistability in Tapping Mode AFM Imaging ; Journal of Physical Chemistry B; Vol. 109; No. 23; 11493-11500; 10.1021/jp051363u
Duan, Gang and Xu, Donghua, et el. (2005) Molecular dynamics study of the binary Cu_(46)Zr_(54) metallic glass motivated by experiments: Glass formation and atomic-level structure ; Physical Review B; Vol. 71; No. 22; Art. No. 224208; 10.1103/PhysRevB.71.224208
Jang, Seung Soon and Lin, Shiang-Tai, et el. (2005) Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Fréchet Polyaryl Ethereal Dendrimer and Linear PTFE ; Journal of Physical Chemistry B; Vol. 109; No. 20; 10154-10167; 10.1021/jp050125w
Han, Sang Soo and van Duin, Adri C. T., et el. (2005) Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF ; Journal of Physical Chemistry A; Vol. 109; No. 20; 4575-4582; 10.1021/jp051450m
Chenoweth, Kimberly and Cheung, Sam, et el. (2005) Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field ; Journal of the American Chemical Society; Vol. 127; No. 19; 7192-7202; 10.1021/ja050980t
Han, Sang Soo and Kang, Jeung Ku, et el. (2005) Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles ; Applied Physics Letters; Vol. 86; No. 20; Art. No. 203108; 10.1063/1.1929084
Lin, Shiang-Tai and Maiti, Prabal K., et el. (2005) Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Scales ; Journal of Physical Chemistry B; Vol. 109; No. 18; 8663-8672; 10.1021/jp0471958
Kim, Yong-Hoon and Jang, Seung Soon, et el. (2005) First-principles study of the switching mechanism of [2]catenane molecular electronic devices ; Physical Review Letters; Vol. 94; No. 15; Art. No. 156801; 10.1103/PhysRevLett.94.156801
Jang, Yun Hee and Jang, Seung Soon, et el. (2005) Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111) ; Journal of the American Chemical Society; Vol. 127; No. 13; 4959-4964; 10.1021/ja044762w
Hummel, Patrick and Oxgaard, Jonas, et el. (2005) Ligand-Field Excited States of Metal Hexacarbonyls ; Inorganic Chemistry; Vol. 44; No. 7; 2454-2458; 10.1021/ic048215n
Diallo, Mamadou S. and Christie, Simone, et el. (2005) Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous Solutions Using PAMAM Dendrimers with Ethylene Diamine Core and Terminal NH_2 Groups ; Environmental Science and Technology; Vol. 39; No. 5; 1366-1377; 10.1021/es048961r
Hummel, Patrick and Vaidehi, Nagarajan, et el. (2005) 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 ; Protein Science; Vol. 14; No. 3; 703-710; PMCID PMC2279295; 10.1110/ps.041119705
Strachan, Alejandro and Goddard, William A., III (2005) Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design ; Applied Physics Letters; Vol. 86; No. 8; Art. No. 083103; 10.1063/1.1862343
Cheung, Sam and Deng, Wei-Qiao, et el. (2005) ReaxFF_(MgH) Reactive Force Field for Magnesium Hydride Systems ; Journal of Physical Chemistry A; Vol. 109; No. 5; 851-859; 10.1021/jp0460184
Jang, Seung Soon and Jang, Yun Hee, et el. (2005) Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment ; Journal of the American Chemical Society; Vol. 127; No. 5; 1563-1575; 10.1021/ja044530x
Maiti, Prabal K. and Çağin, Tahir, et el. (2005) Effect of Solvent and pH on the Structure of PAMAM Dendrimers ; Macromolecules; Vol. 38; No. 3; 979-991; 10.1021/ma049168l
Strachan, Alejandro and Kober, Edward M., et el. (2005) Thermal decomposition of RDX from reactive molecular dynamics ; Journal of Chemical Physics; Vol. 122; No. 5; Art. No. 054502; 10.1063/1.1831277
Nielson, Kevin D. and van Duin, Adri C. T., et el. (2005) 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 of Physical Chemistry A; Vol. 109; No. 3; 493-499; 10.1021/jp046244d
Yu, Hongbin and Webb, Lauren J., et el. (2005) Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces ; Journal of Physical Chemistry B; Vol. 109; No. 2; 671-674; 10.1021/jp047672m
Xu, Xin and Zhang, Qingsong, et el. (2005) An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems ; Journal of Chemical Physics; Vol. 122; No. 1; Art. No. 014105; 10.1063/1.1812257
Faglioni, Francesco and Goddard, William A., III (2005) Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption ; Journal of Chemical Physics; Vol. 122; No. 1; Art. No. 014704; 10.1063/1.1814938
Goddard, William A., III (2005) A Perspective of Materials Modeling ; ISBN 978-1-4020-3287-5; Handbook of Materials Modeling; 2707-2711; 10.1007/978-1-4020-3286-8_151
Deng, Wei-Qiao and Molinero, Valeria, et el. (2004) Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes ; Journal of the American Chemical Society; Vol. 126; No. 48; 15644-15645; 10.1021/ja046999y
Kang, Jeung Ku and Lee, Jai Young, et el. (2004) Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics ; Journal of Chemical Physics; Vol. 121; No. 21; 10623-10633; 10.1063/1.1795731
Gilman, Yulia and Allen, Philip B., et el. (2004) Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians ; Physical Review B; Vol. 70; No. 22; Art. No. 224201; 10.1103/PhysRevB.70.224201
Deng, Wei-Qiao and Xu, Xin, et el. (2004) A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes ; Nano Letters; Vol. 4; No. 12; 2331-2335; 10.1021/nl048663s
Su, Julius T. and Xu, Xin, et el. (2004) Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional ; Journal of Physical Chemistry A; Vol. 108; No. 47; 10518-10526; 10.1021/jp047502+
de Bruin, Theodorus J. M. and Lorant, François, et el. (2004) Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory ; Journal of Physical Chemistry A; Vol. 108; No. 46; 10302-10310; 10.1021/jp0372486
Solares, Santiago D. and Blanco, Mario, et el. (2004) Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design ; Nanotechnology; Vol. 15; No. 11; 1405-1415; 10.1088/0957-4484/15/11/004
Maiti, Prabal K. and Pascal, Tod A., et el. (2004) The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number ; Nucleic Acids Research; Vol. 32; No. 20; 6047-6056; PMCID PMC534617; 10.1093/nar/gkh931
Deng, Wei-Qiao and Muller, Richard P., et el. (2004) Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch ; Journal of the American Chemical Society; Vol. 126; No. 42; 13562-13563; 10.1021/ja036498x
Deng, Wei-Qiao and Muller, Richard P., et el. (2004) Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch ; Journal of the American Chemical Society; Vol. 126; No. 42; 13562-13563; 10.1021/ja036498x
Xu, Xin and Goddard, William A., III (2004) Assessment of Handy−Cohen Optimized Exchange Density Functional (OPTX) ; Journal of Physical Chemistry A; Vol. 108; No. 40; 8495-8504; 10.1021/jp047428v
Jang, Yun Hee and Hwang, Sungu, et el. (2004) Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch ; Journal of the American Chemical Society; Vol. 126; No. 39; 12636-12645; 10.1021/ja0385437
Datta, Deepshikha and Vaidehi, Nagarajan, et el. (2004) Selectivity and specificity of substrate binding in methionyl-tRNA synthetase ; Protein Science; Vol. 13; No. 10; 2693-2705; PMCID PMC2286561; 10.1110/ps.04792204
Oxgaard, Jonas and Periana, Roy A., et el. (2004) Mechanistic Analysis of Hydroarylation Catalysts ; Journal of the American Chemical Society; Vol. 126; No. 37; 11658-11665; 10.1021/ja048841j
Shapiro, Ian R. and Solares, Santiago D., et el. (2004) Influence of Elastic Deformation on Single-Wall Carbon Nanotube Atomic Force Microscopy Probe Resolution ; Journal of Physical Chemistry B; Vol. 108; No. 36; 13613-13618; 10.1021/jp047937x
Lin, Shiang-Tai and Chang, Jaeeon, et el. (2004) Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model ; Journal of Physical Chemistry A; Vol. 108; No. 36; 7429-7439; 10.1021/jp048813n
Xu, Xin and Goddard, William A., III (2004) The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems ; Journal of Chemical Physics; Vol. 121; No. 9; 4068-4082; 10.1063/1.1771632
Hall, Spencer E. and Floriano, Wely B., et el. (2004) Predicted 3-D Structures for Mouse I7 and Rat I7 Olfactory Receptors and Comparison of Predicted Odor Recognition Profiles with Experiment ; Chemical Senses; Vol. 29; No. 7; 595-616; 10.1093/chemse/bjh063
Jang, Seung Soon and Lin, Shiang-Tai, et el. (2004) Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate ; Journal of Physical Chemistry B; Vol. 108; No. 32; 12130-12140; 10.1021/jp048773n
Maiti, Prabal K. and Çağin, Tahir, et el. (2004) Structure of PAMAM Dendrimers: Generations 1 through 11 ; Macromolecules; Vol. 37; No. 16; 6236-6254; 10.1021/ma035629b
Jacob, Timo and Goddard, William A., III (2004) Agostic Interactions and Dissociation in the First Layer of Water on Pt(111) ; Journal of the American Chemical Society; Vol. 126; No. 30; 9360-9368; 10.1021/ja049920y
Su, Haibin and Strachan, Alejandro, et el. (2004) Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE) ; Physical Review B; Vol. 70; No. 6; Art. No. 064101; 10.1103/PhysRevB.70.064101
Strachan, Alejandro and van Duin, Adri C. T., et el. (2004) Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects ; ISBN 0-7354-0181-0; SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Portland, Oregon, 20-25 July 2003; 895-898; 10.1063/1.1780381
Tong, Chinghang and Blanco, Mario, et el. (2004) Thermodynamic Properties of Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Molecular Dynamics: Dicarboxylic Acids ; Environmental Science and Technology; Vol. 38; No. 14; 3941-3949; 10.1021/es0354216
Lin, Shiang-Tai and Jang, Seung Soon, et el. (2004) Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations ; Journal of Physical Chemistry B; Vol. 108; No. 28; 10041-10052; 10.1021/jp037947i
Nielsen, Robert J. and Keith, Jason M., et el. (2004) A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (−)-Sparteine−Pd^(II) Complexes ; Journal of the American Chemical Society; Vol. 126; No. 25; 7967-7974; 10.1021/ja031911m
Deng, Wei-Qiao and Goddard, William A., III (2004) Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations ; Journal of Physical Chemistry B; Vol. 108; No. 25; 8614-8621; 10.1021/jp0495848
Jacob, Timo and Goddard, William A., III (2004) Adsorption of Atomic H and O on the (111) Surface of Pt_3Ni Alloys ; Journal of Physical Chemistry B; Vol. 108; No. 24; 8311-8323; 10.1021/jp049971h
Rogstad, Daniel K. and Heo, Jiyoung, et el. (2004) 5-Formyluracil-Induced Perturbations of DNA Function ; Biochemistry; Vol. 43; No. 19; 5688-5697; 10.1021/bi030247j
Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2004) Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors ; Chemical Senses; Vol. 29; No. 4; 269-290; 10.1093/chemse/bjh030
Molinero, Valeria and Çağin, Tahir, et el. (2004) Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation ; Journal of Physical Chemistry A; Vol. 108; No. 17; 3699-3712; 10.1021/jp036680k
Trabanino, Rene J. and Hall, Spencer E., et el. (2004) First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin ; Biophysical Journal; Vol. 86; No. 4; 1904-1921; PMCID PMC1304048; 10.1016/s0006-3495(04)74256-3
Diallo, Mamadou S. and Christie, Simone, et el. (2004) Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous Solutions ; Langmuir; Vol. 20; No. 7; 2640-2651; 10.1021/la036108k
Xu, Xin and Goddard, William A., III (2004) Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories ; Journal of Physical Chemistry A; Vol. 108; No. 12; 2305-2313; 10.1021/jp035869t
Kalani, M. Yashar S. and Vaidehi, Nagarajan, et el. (2004) The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 101; No. 11; 3815-3820; PMCID PMC374327; 10.1073/pnas.0400100101
Jang, Seung Soon and Molinero, Valeria, et el. (2004) Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence ; Journal of Physical Chemistry B; Vol. 108; No. 10; 3149-3157; 10.1021/jp036842c
Freddolino, Peter L. and Kalani, M. Yashar S., et el. (2004) Predicted 3D structure for the human β2 adrenergic receptor and its binding site for agonists and antagonists ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 101; No. 9; 2736-2741; PMCID PMC365690; 10.1073/pnas.0308751101
Xu, Xin and Goddard, William A., III (2004) The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 101; No. 9; 2673-2677; PMCID PMC374194; 10.1073/pnas.0308730100
Li, Youyong and Lin, Shiang-Tai, et el. (2004) Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation ; Journal of the American Chemical Society; Vol. 126; No. 6; 1872-1885; 10.1021/ja038617e
Molinero, Valeria and Goddard, William A., III (2004) M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures ; Journal of Physical Chemistry B; Vol. 108; No. 4; 1414-1427; 10.1021/jp0354752
Oxgaard, Jonas and Goddard, William A., III (2004) Mechanism of Ru(II)-Catalyzed Olefin Insertion and C−H Activation from Quantum Chemical Studies ; Journal of the American Chemical Society; Vol. 126; No. 2; 442-443; 10.1021/ja038399p
Heifets, E. and Goddard, W. A., III, et el. (2004) Ab initio calculations of the SrTiO3 (110) polar surface ; Physical Review B; Vol. 69; No. 3; Art. No. 035408; 10.1103/PhysRevB.69.035408
Zhang, Qing and Çağin, Tahir, et el. (2004) Adhesion and nonwetting-wetting transition in the Al/alpha-Al_2O_3 interface ; Physical Review B; Vol. 69; No. 4; Art. No. 045423; 10.1103/PhysRevB.69.045423
Su, Julius T. and Sarpong, Richmond, et el. (2004) Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff−Cope Reaction ; Journal of the American Chemical Society; Vol. 126; No. 1; 24-25; 10.1021/ja037716p
Oxgaard, Jonas and Muller, Richard P., et el. (2004) Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins ; Journal of the American Chemical Society; Vol. 126; No. 1; 352-363; 10.1021/ja034126i
Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2004) HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases ; Journal of Medicinal Chemistry; Vol. 47; No. 1; 56-71; 10.1021/jm030271v
Meulbroek, Peter and Cathles, Larry, et el. (2004) HCToolkit/EOS interface: an open source, multi-platform phase equilibria framework for exploring phase behaviour of complex mixtures ; 10.1144/GSL.SP.2004.237.01.06
Lin, Shiang-Tai and Blanco, Mario, et el. (2003) The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids ; Journal of Chemical Physics; Vol. 119; No. 22; 11792-11805; 10.1063/1.1624057
Wang, Guofeng and Strachan, Alejandro, et el. (2003) Atomistic simulations of kinks in 1/2a<111> screw dislocations in bcc tantalum ; Physical Review B; Vol. 68; No. 22; Art. No. 224101; 10.1103/PhysRevB.68.224101
Lee, Hyon-Jee and Çağin, Tahir, et el. (2003) Criteria for formation of metallic glasses: The role of atomic size ratio ; Journal of Chemical Physics; Vol. 119; No. 18; 9858-9870; 10.1063/1.1615494
Noyes Rogstad, Katherine and Jang, Yun Hee, et el. (2003) First Principles Calculations of the pK_a Values and Tautomers of Isoguanine and Xanthine ; Chemical Research in Toxicology; Vol. 16; No. 11; 1455-1462; 10.1021/tx034068e
Hwang, Gyeong S. and Goddard, William A., III (2003) Shouldering in B diffusion profiles in Si: Role of di-boron diffusion ; Applied Physics Letters; Vol. 83; No. 17; 3501-3503; 10.1063/1.1619219
Luo, Sheng-Nian and Ahrens, Thomas J., et el. (2003) Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments ; Physical Review B; Vol. 68; No. 13; Art. No. 134206; 10.1103/PhysRevB.68.134206
Kekenes-Huskey, Peter M. and Vaidehi, Nagarajan, et el. (2003) Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids ; Journal of Physical Chemistry B; Vol. 107; No. 41; 11549-11557; 10.1021/jp034607o
Kent, David R., IV and Widicus Weaver, Susanna L., et el. (2003) A theoretical study of the conversion of gas phase methanediol to formaldehyde ; Journal of Chemical Physics; Vol. 119; No. 10; Art. No. 5117; 10.1063/1.1596392
Jacob, Timo and Muller, Richard P., et el. (2003) Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters ; Journal of Physical Chemistry B; Vol. 107; No. 35; 9465-9476; 10.1021/jp030716r
Heifets, E. and Eglitis, R. I., et el. (2003) Calculations of Perovskite Polar Surface Structures ; ISBN 0-7354-0146-2; Fundamental Physics of Ferroelectrics 2003; 210-219; 10.1063/1.1609956
Molinero, Valeria and Çağin, Tahir, et el. (2003) Sugar, water and free volume networks in concentrated sucrose solutions ; Chemical Physics Letters; Vol. 377; No. 3-4; 469-474; 10.1016/S0009-2614(03)01170-9
Hwang, Gyeong S. and Goddard, William A., III (2003) Catalytic role of boron atoms in self-interstitial clustering in Si ; Applied Physics Letters; Vol. 83; No. 5; 1047-1049; 10.1063/1.1596729
Muller, Richard P. and Philipp, Dean M., et el. (2003) Quantum Mechanical–Rapid Prototyping Applied to Methane Activation ; Topics in Catalysis; Vol. 23; No. 1/4; 81-98; 10.1023/a:1024872320512
Jang, Seung Soon and Blanco, Mario, et el. (2003) The Source of Helicity in Perfluorinated N-Alkanes ; Macromolecules; Vol. 36; No. 14; 5331-5341; 10.1021/ma025645t
Jang, Seung Soon and Çağin, Tahir, et el. (2003) Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations ; Journal of Chemical Physics; Vol. 119; No. 3; 1843-1854; 10.1063/1.1580802
Segall, D. E. and Strachan, Alejandro, et el. (2003) Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum ; Physical Review B; Vol. 68; No. 1; Art. No. 014104; 10.1103/physrevb.68.014104
Jacob, T. and Goddard, W. A., III, et el. (2003) Embedding method to simulate single atom adsorption: Cu on Cu(100) ; European Physical Journal D; Vol. 24; No. 1-3; 61-64; 10.1140/epjd/e2003-00169-6
van Duin, Adri C. T. and Strachan, Alejandro, et el. (2003) ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems ; Journal of Physical Chemistry A; Vol. 107; No. 19; 3803-3811; 10.1021/jp0276303
Xu, Xin and Kua, Jeremy, et el. (2003) Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study ; Organometallics; Vol. 22; No. 10; 2057-2068; 10.1021/om0202165
Diallo, Mamadou S. and Simpson, Andre, et el. (2003) 3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid ; Environmental Science and Technology; Vol. 37; No. 9; 1783-1793; 10.1021/es0259638
Wang, Guofeng and Strachan, Alejandro, et el. (2003) Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials ; Physical Review B; Vol. 67; No. 14; Art. No. 140101(R); 10.1103/PhysRevB.67.140101
Wintrode, Patrick L. and Zhang, Deqiang, et el. (2003) Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes ; Journal of Molecular Biology; Vol. 327; No. 3; 745-757; 10.1016/S0022-2836(03)00147-5
Li, Youyong and Goddard, William A., III, et el. (2003) Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD ; Macromolecules; Vol. 36; No. 3; 900-907; 10.1021/ma025635s
Jang, Yun Hee and Goddard, William A., III, et el. (2003) pK_a Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model ; Journal of Physical Chemistry B; Vol. 107; No. 1; 344-357; 10.1021/jp020774x
Casanova, Joseph and Kent, David R., IV, et el. (2003) Quantum-mechanical calculations of the stabilities of fluxional isomers of C_4H_7^+ in solution ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 100; No. 1; 15-19; PMCID PMC140868; 10.1073/pnas.0136820100
Xu, Xin and Goddard, William A., III (2002) Peroxone chemistry: Formation of H_2O_3 and ring-(HO_2)(HO_3) from O_3/H_2O_2 ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 24; 15308-15312; PMCID PMC137712; 10.1073/pnas.202596799
Li, Youyong and Goddard, William A., III (2002) Nylon 6 Crystal Structures, Folds, and Lamellae from Theory ; Macromolecules; Vol. 35; No. 22; 8440-8455; 10.1021/ma020815n
Vaidehi, Nagarajan and Floriano, Wely B., et el. (2002) Prediction of structure and function of G protein-coupled
receptors ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 20; 12622-12627; PMCID PMC130510; 10.1073/pnas.122357199
Jang, Yun Hee and Chang, Xiao Yan, et el. (2002) The MSXX Force Field for the Barium Sulfate−Water Interface ; Journal of Physical Chemistry B; Vol. 106; No. 38; 9951-9966; 10.1021/jp0133900
Luo, Sheng-Nian and Çağin, Tahir, et el. (2002) Molecular dynamics modeling of stishovite ; Earth and Planetary Science Letters; Vol. 202; No. 1; 147-157; 10.1016/S0012-821X(02)00749-5
Philipp, Dean M. and Muller, Richard P., et el. (2002) Computational Insights on the Challenges for Polymerizing Polar Monomers ; Journal of the American Chemical Society; Vol. 124; No. 34; 10198-10210; 10.1021/ja0157705
Goddard, William A., III and Zhang, Qingsong, et el. (2002) The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics ; ISBN 0-7354-0079-2; Fundamental physics of ferroelectrics 2002; 45-55; 10.1063/1.1499551
Qi, Yue and Cheng, Yang-Tse, et el. (2002) Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies ; Physical Review B; Vol. 66; No. 8; Art. No. 085420; 10.1103/PhysRevB.66.085420
Kent, David R., IV and Dey, Neelendu, et el. (2002) An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile ; Journal of the American Chemical Society; Vol. 124; No. 31; 9318-9322; 10.1021/ja020535n
Jang, Yun Hee and Goddard, William A., III, et el. (2002) First Principles Calculations of the Tautomers and pK_a Values of 8-Oxoguanine: Implications for Mutagenicity and Repair ; Chemical Research in Toxicology; Vol. 15; No. 8; 1023-1035; 10.1021/tx010146r
Boone, Harold W. and Athey, Phillip S., et el. (2002) Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst ; Journal of the American Chemical Society; Vol. 124; No. 30; 8790-8791; 10.1021/ja0260061
Jang, Yun Hee and Goddard, William A., III (2002) Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters ; Journal of Physical Chemistry B; Vol. 106; No. 23; 5997-6013; 10.1021/jp0208081
Zhang, Deqiang and Vaidehi, Nagarajan, et el. (2002) Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 10; 6579-6584; PMCID PMC124445; 10.1073/pnas.052150499
Kent, D. R., IV and Petterson, Krag A., et el. (2002) An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and Its Salts ; Journal of the American Chemical Society; Vol. 124; No. 16; 4481-4486; 10.1021/ja012016a
Perry, Jason K. and Tahir-Kheli, Jamil, et el. (2002) Ab initio evidence for the formation of impurity d_(3z^2-r^2) holes in doped La_(2-x)Sr_xCuO_4 ; Physical Review B; Vol. 65; No. 14; Art. No. 144501; 10.1103/PhysRevB.65.144501
Xu, Xin and Muller, Richard P., et el. (2002) The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 6; 3376-3381; PMCID PMC122531; 10.1073/pnas.052710099
Datta, Deepshikha and Vaidehi, Nagarajan, et el. (2002) Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 5; 2636-2641; PMCID PMC122400; 10.1073/pnas.052709399
Faglioni, Francesco and Blanco, Mario, et el. (2002) Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation ; Journal of Physical Chemistry B; Vol. 106; No. 7; 1714-1721; 10.1021/jp0128933
Kua, Jeremy and Xu, Xin, et el. (2002) Stability and Thermodynamics of the PtCl_2 Type Catalyst for Activating Methane to Methanol: A Computational Study ; Organometallics; Vol. 21; No. 3; 511-525; 10.1021/om0101691
Hwang, Sungu and Blanco, Mario, et el. (2001) Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite ; Journal of Physical Chemistry B; Vol. 105; No. 44; 10746-10752; 10.1021/jp010567h
van Duin, Adri C. T. and Dasgupta, Siddharth, et el. (2001) ReaxFF: A Reactive Force Field for Hydrocarbons ; Journal of Physical Chemistry A; Vol. 105; No. 41; 9396-9409; 10.1021/jp004368u
Wentworth, Paul Jr. and Jones, Lyn H., et el. (2001) Antibody Catalysis of the Oxidation of Water ; Science; Vol. 293; No. 5536; 1806-1811; 10.1126/science.1062722
Lorant, François and Behar, Françoise, et el. (2001) Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory ; Journal of Physical Chemistry A; Vol. 105; No. 33; 7896-7904; 10.1021/jp004094a
Keire, David A. and Jang, Yun Hee, et el. (2001) 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) ; Inorganic Chemistry; Vol. 40; No. 17; 4310-4318; 10.1021/ic0010297
Zhou, Yanhua and Çağin, Tahir, et el. (2001) Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry ; ISBN 9780841237179; Solid-Liquid Interface Theory; 158-177; 10.1021/bk-2001-0789.ch012
Qi, Yue and Çağin, Tahir, et el. (2001) Melting and crystallization in Ni nanoclusters: The mesoscale regime ; Journal of Chemical Physics; Vol. 115; No. 1; 385-394; 10.1063/1.1373664
Jang, Yun Hee and Goddard, William A., III (2001) Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations ; Topics in Catalysis; Vol. 15; No. 2; 273-289; 10.1023/A:1016631100417
Hwang, Sungu and Blanco, Mario, et el. (2001) The MS-Q Force Field for Clay Minerals: Application to Oil Production ; Journal of Physical Chemistry B; Vol. 105; No. 19; 4122-4127; 10.1021/jp002570r
Uludoğan, Mustafa and Çağin, Tahir, et el. (2001) Ab-initio studies of pressure induced phase transitions in BaO ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 193-202; 10.1023/a:1020085006640
Cuitiño, Alberto M. and Stainier, Laurent, et el. (2001) A multiscale approach for modeling crystalline solids ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 127-149; 10.1023/A:1020012431230
Chakraborty, Debashis and Muller, Richard P., et el. (2001) A detailed model for the decomposition of nitramines: RDX and HMX ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 203-212; 10.1023/a:1020074113000
Strachan, Alejandro and Çağin, Tahir, et el. (2001) Crack propagation in a Tantalum nano-slab ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 151-159; 10.1023/a:1020046914392
Qi, Yue and Çağin, Tahir, et el. (2001) Viscosities of liquid metal alloys from nonequilibrium molecular dynamics ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 233-243; 10.1023/a:1020050901614
Sane, Sandeep B. and Çağin, Tahir, et el. (2001) Molecular dynamics simulations to compute the bulk response of amorphous PMMA ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 87-106; 10.1023/a:1020042716635
Segall, D. E. and Arias, T. A., et el. (2001) Accurate calculations of the Peierls stress in small periodic cells ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 161-172; 10.1023/a:1020001527113
Qi, Yue and Çağin, Tahir, et el. (2001) MPiSIM: Massively parallel simulation tool for metallic system ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 185-192; 10.1023/a:1020030329839
Wang, Guofeng and Strachan, Alejandro, et el. (2001) Kinks in the a/2〈111〉screw dislocation in Ta ; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 117-125; 10.1023/a:1020038515726
Perry, Jason K. and Tahir-Kheli, Jamil, et el. (2001) Antiferromagnetic band structure of La_2CuO_4: Becke-3–Lee-Yang-Parr calculations ; Physical Review B; Vol. 63; No. 14; Art. No. 144510; 10.1103/physrevb.63.144510
Arakawa, Hironori and Bercaw, John E., et el. (2001) Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities ; Chemical Reviews; Vol. 101; No. 4; 953-996; 10.1021/cr000018s
Cuitiño, A. M. and Stainier, L., et el. (2001) A Multiscale Approach for Modeling Crystalline Solids
Tang, Yi and Ghirlanda, Giovanna, et el. (2001) Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine ; Biochemistry; Vol. 40; No. 9; 2790-2796; 10.1021/bi0022588
Chakraborty, Debashis and Muller, Richard P., et el. (2001) Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study ; Journal of Physical Chemistry A; Vol. 105; No. 8; 1302-1314; 10.1021/jp0026181
Strachan, Alejandro and Çağin, Tahir, et el. (2001) Reply to "Comment on 'Phase diagram of MgO from density-functional theory and molecular-dynamics simulations'" ; Physical Review B; Vol. 63; No. 9; Art. No. 096102; 10.1103/PhysRevB.63.096102
Strachan, Alejandro and Çağin, Tahir, et el. (2001) Critical behavior in spallation failure of metals ; Physical Review B; Vol. 63; No. 6; Art. No. 060103; 10.1103/PhysRevB.63.060103
Jang, Yun Hee and Sowers, Lawrence C., et el. (2001) First Principles Calculation of pK_a Values for 5-Substituted Uracils ; Journal of Physical Chemistry A; Vol. 105; No. 1; 274-280; 10.1021/jp994432b
Vaidehi, Nagarajan and Goddard, William A., III (2001) Atomic-Level Simulation and Modeling of Biomacromolecules ; ISBN 0262024810; Computational Modeling of Genetic and Biochemical Networks; 161-188
Che, Jianwei and Çağin, Tahir, et el. (2000) Thermal conductivity of diamond and related materials from molecular dynamics simulations ; Journal of Chemical Physics; Vol. 113; No. 16; 6888-6900; 10.1063/1.1310223
Lee, Sang-Won and Cox, Heather, et el. (2000) Chemistry in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR ; Journal of the American Chemical Society; Vol. 122; No. 38; 9201-9205; 10.1021/ja0009875
Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2000) Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 97; No. 20; 10712-10716; PMCID PMC27088; 10.1073/pnas.97.20.10712
Park, Changmoon and Goddard, William A., III (2000) Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices ; Journal of Physical Chemistry B; Vol. 104; No. 32; 7784-7789; 10.1021/jp0001743
Çağin, Tahir and Wang, Guofeng, et el. (2000) Molecular modelling of dendrimers for nanoscale applications ; Nanotechnology; Vol. 11; No. 2; 77-84; 10.1088/0957-4484/11/2/307
Hua, Xinlei and Çağin, Tahir, et el. (2000) QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes ; Nanotechnology; Vol. 11; No. 2; 85-88; 10.1088/0957-4484/11/2/308
Che, Jianwei and Çağin, Tahir, et el. (2000) Thermal conductivity of carbon nanotubes ; Nanotechnology; Vol. 11; No. 2; 65-69; 10.1088/0957-4484/11/2/305
La Francois, Christopher J. and Jang, Yun Hee, et el. (2000) Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water ; Chemical Research in Toxicology; Vol. 13; No. 6; 462-470; 10.1021/tx990209u
Goddard, William A., III (2000) Critical Points and Random Events That Shaped the Early Career of William A. Goddard III ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2147-2150; 10.1021/jp000181r
Chakraborty, Debashis and Muller, Richard P., et el. (2000) The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2261-2272; 10.1021/jp9936953
Knops-Gerrits, Peter-Paul and Toufar, Helge, et el. (2000) The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2410-2422; 10.1021/jp990817i
Yamasaki, Terumasa and Mainz, Daniel T., et el. (2000) Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2221-2229; 10.1021/jp9942320
Vaidehi, Nagarajan and Goddard, William A., III (2000) Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2375-2383; 10.1021/jp991985d
Park, Changmoon and Carlson, Matt J., et el. (2000) Solvent Effects on the Secondary Structures of Proteins ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2498-2503; 10.1021/jp9911189
Zhou, Yanhua and Jiang, Shaoyi, et el. (2000) Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors ; Journal of Physical Chemistry A; Vol. 104; No. 11; 2508-2524; 10.1021/jp9908146
Kua, Jeremy and Faglioni, Francesco, et el. (2000) 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 of the American Chemical Society; Vol. 122; No. 10; 2309-2321; 10.1021/ja993336l
Aivazis, Michael and Goddard, William A., et el. (2000) A virtual test facility for simulating the dynamic response of materials ; Computing in Science & Engineering; Vol. 2; No. 2; 42-53; 10.1109/5992.825748
Strachan, Alejandro and Çağin, Tahir, et el. (1999) Phase diagram of MgO from density-functional theory and molecular-dynamics simulations ; Physical Review B; Vol. 60; No. 22; 15084-15093; 10.1103/PhysRevB.60.15084
Kua, Jeremy and Goddard, William A., III (1999) 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 of the American Chemical Society; Vol. 121; No. 47; 10928-10941; 10.1021/ja9844074
Claypool, Christopher L. and Faglioni, Francesco, et el. (1999) Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite ; Journal of Physical Chemistry B; Vol. 103; No. 44; 9690-9699; 10.1021/jp992257t
Çağin, Tahir and Che, Jianwei, et el. (1999) Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application ; Nanotechnology; Vol. 10; No. 3; 278-284; 10.1088/0957-4484/10/3/310
Che, Jianwei and Çağin, Tahir, et el. (1999) Studies of fullerenes and carbon nanotubes by an extended bond order potential ; Nanotechnology; Vol. 10; No. 3; 263-268; 10.1088/0957-4484/10/3/307
Claypool, Christopher L. and Faglioni, Francesco, et el. (1999) Tunneling Mechanism Implications from an STM Study of H₃C(CH₂)₁₅HC=C=CH(CH₂)₁₅CH₃ on Graphite and C₁₄H₂₉OH on MoS₂ ; Journal of Physical Chemistry B; Vol. 103; No. 34; 7077-7080; 10.1021/jp991463y
Ihee, Hyotcherl and Zewail, Ahmed H., et el. (1999) Conformations and Barriers of Haloethyl Radicals (CH_2XCH_2, X = F, Cl, Br, I): Ab Initio Studies ; Journal of Physical Chemistry A; Vol. 103; No. 33; 6638-6649; 10.1021/jp990867n
Ikeda, Hideyuki and Qi, Yue, et el. (1999) Strain Rate Induced Amorphization in Metallic Nanowires ; Physical Review Letters; Vol. 82; No. 14; 2900-2903; 10.1103/PhysRevLett.82.2900
Debe, Derek A. and Carlson, Matt J., et el. (1999) The topomer-sampling model of protein folding ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 96; No. 6; 2596-2601; PMCID PMC15813; 10.1073/pnas.96.6.2596
Diallo, Mamadou S. and Balogh, Lajos, et el. (1999) Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions ; Environmental Science and Technology; Vol. 33; No. 5; 820-824; 10.1021/es980521a
Çağin, Tahir and Che, Jianwei, et el. (1999) Computational Materials Chemistry at the Nanoscale ; Journal of Nanoparticle Research; Vol. 1; No. 1; 51-69; 10.1023/A:1010009630519
Demiralp, Ersan and Çağin, Tahir, et el. (1999) Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass ; Physical Review Letters; Vol. 82; No. 8; 1708-1711; 10.1103/PhysRevLett.82.1708
Qi, Yue and Çağin, Tahir, et el. (1999) Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni ; Physical Review B; Vol. 59; No. 5; 3527-3533; 10.1103/PhysRevB.59.3527
Aivazis, Michael and Goddard, Bill, et el. (1999) The 1999 Center for Simulation of Dynamic Response in Materials Annual Technical Report
Kua, Jeremy and Goddard, William A., III (1998) Chemisorption of Organics on Platinum. 2. Chemisorption of C_2H_x and CH_x on Pt(111) ; Journal of Physical Chemistry B; Vol. 102; No. 47; 9492-9500; 10.1021/jp982527s
Floriano, Wely B. and Nascimento, Marco A. C., et el. (1998) Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate ; Protein Science; Vol. 7; No. 11; 2301-2313; PMCID PMC2143858; 10.1002/pro.5560071107
Gao, Guanghua and Çağin, Tahir, et el. (1998) Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes ; Nanotechnology; Vol. 9; No. 3; 184-191; 10.1088/0957-4484/9/3/007
Çağin, T. and Jaramillo-Botero, A., et el. (1998) Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump ; Nanotechnology; Vol. 9; No. 3; 143-152; 10.1088/0957-4484/9/3/002
Gregoire, Françoise and Wei, Sindy H., et el. (1998) Conformational Equilibria of β-Alanine and Related Compounds as Studied by NMR Spectroscopy ; Journal of the American Chemical Society; Vol. 120; No. 30; 7537-7543; 10.1021/ja974311u
Gao, Guanghua and Çağin, Tahir, et el. (1998) Position of K atoms in doped single-walled carbon nanotube crystals ; Physical Review Letters; Vol. 80; No. 25; 5556-5559; 10.1103/PhysRevLett.80.5556
Brameld, Ken A. and Goddard, William A., III (1998) Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases ; Journal of the American Chemical Society; Vol. 120; No. 15; 3571-3580; 10.1021/ja972282h
Brameld, Ken A. and Goddard, William A., III (1998) The role of enzyme distortion in the single displacement
mechanism of family 19 chitinases ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 95; No. 8; 4276-4281; PMCID PMC22479; 10.1073/pnas.95.8.4276
Demiralp, Ersan and Goddard, William A., III (1998) Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors ; Journal of Physical Chemistry A; Vol. 102; No. 14; 2466-2471; 10.1021/jp9728161
Goddard, W. A. and Meiron, D. I., et el. (1998) The 1998 Center for Simulation of Dynamic Response in Materials Annual Technical Report
Demiralp, Ersan and Goddard, William A., III (1997) Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors ; Journal of Physical Chemistry A; Vol. 101; No. 43; 8128-8131; 10.1021/jp9716546
Faglioni, Francesco and Claypool, Christopher L., et el. (1997) Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite ; Journal of Physical Chemistry B; Vol. 101; No. 31; 5996-6020; 10.1021/jp9701808
Claypool, Christopher L. and Faglioni, Francesco, et el. (1997) Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite: A Systematic Functional Group Approach ; Journal of Physical Chemistry B; Vol. 101; No. 31; 5978-5995; 10.1021/jp9701799
Hua, Xinlei and Chen, Xiaojie, et el. (1997) Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues ; Physical Review B; Vol. 55; No. 24; 16103-16109; 10.1103/PhysRevB.55.16103
McClurg, Richard B. and Flagan, Richard C., et el. (1997) The hindered rotor density-of-states interpolation function ; Journal of Chemical Physics; Vol. 106; No. 16; 6675-6680; 10.1063/1.473664
Vaidehi, Nagarajan and Goddard, William A., III (1997) The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 94; No. 6; 2466-2471; PMCID PMC20111; 10.1073/pnas.94.6.2466
McClurg, R. B. and Flagan, R. C., et el. (1997) Influences of binding transitions on the homogeneous nucleation of mercury ; Nanostructured Materials; Vol. 9; No. 1-8; 53-61; 10.1016/S0965-9773(97)00018-4
Ramachandran, Sunder and Tsai, Bao-Liang, et el. (1996) Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines ; Langmuir; Vol. 12; No. 26; 6419-6428; 10.1021/la960646y
McClurg, Richard B. and Flagan, Richard C., et el. (1996) Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters ; Journal of Chemical Physics; Vol. 105; No. 17; 7648-7663; 10.1063/1.473002
McClurg, Richard B. and Flagan, Richard C., et el. (1996) Thermodynamic properties and homogeneous nucleation rates for surface‐melted physical clusters ; Journal of Chemical Physics; Vol. 105; No. 17; 7648-7663; 10.1063/1.473002
Jiang, Shaoyi and Dasgupta, Siddharth, et el. (1996) Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry ; Journal of Physical Chemistry; Vol. 100; No. 39; 15760-15769; 10.1021/jp960649j
Andino, Jean M. and Smith, James N., et el. (1996) Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study ; Journal of Physical Chemistry; Vol. 100; No. 26; 10967-10980; 10.1021/jp952935l
Vaidehi, Nagarajan and Jain, Abhinandan, et el. (1996) Constant Temperature Constrained Molecular Dynamics: The Newton−Euler Inverse Mass Operator Method ; Journal of Physical Chemistry; Vol. 100; No. 25; 10508-10517; 10.1021/jp953043o
Park, Changmoon and Campbell, Judy L., et el. (1996) Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization? ; Journal of the American Chemical Society; Vol. 118; No. 18; 4235-4239; 10.1021/ja950653t
Kiang, Ching-Hwa and Goddard, William A, III (1996) Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes ; Physical Review Letters; Vol. 76; No. 14; 2515-2518; 10.1103/PhysRevLett.76.2515
Kiang, Ching-Hwa and Goddard, William A., III, et el. (1996) Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam ; Journal of Physical Chemistry; Vol. 100; No. 9; 3749-3752; 10.1021/jp952636w
Dasgupta, Siddharth and Yamasaki, Terumasa, et el. (1996) The Hessian biased singular value decomposition method for optimization and analysis of force fields ; Journal of Chemical Physics; Vol. 104; No. 8; 2898-2920; 10.1063/1.471112
Chen, Xiaojie and Hua, Xinlei, et el. (1996) Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets ; Physical Review B; Vol. 53; No. 3; 1377-1387; 10.1103/PhysRevB.53.1377
Evans, John Spencer and Chan, Sunney I., et el. (1995) Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling ; Protein Science; Vol. 4; No. 10; 2019-2031; PMCID PMC2142998; 10.1002/pro.5560041007
Kiang, Ching-Hwa and Goddard, William A., III (1995) Polarization Effects in the AgBr Interaction Potential ; Journal of Physical Chemistry; Vol. 99; No. 39; 14334-14339; 10.1021/j100039a021
Perry, J. W. and Marder, S. R., et el. (1995) Hyperpolarizabilities of Push—Pull Polyenes Molecular Orbital and Valence-Bond Charge-Transfer Models ; ISBN 9780841232631; Polymers for Second-Order Nonlinear Optics; 45-56; 10.1021/bk-1995-0601.ch003
Chen, Xiaojie and Mintz, Abner, et el. (1995) First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory ; Journal of Vacuum Science and Technology B; Vol. 13; No. 4; 1715-1727; 10.1116/1.587883
Dasgupta, Siddharth and Tang, Yongchun, et el. (1995) Stabilizing the Boat Conformation of Cyclohexane Rings ; Journal of the American Chemical Society; Vol. 117; No. 24; 6532-6534; 10.1021/ja00129a017
Park, Changmoon and Campbell, Judy L., et el. (1995) Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA ; Journal of the American Chemical Society; Vol. 117; No. 23; 6287-6291; 10.1021/ja00128a017
Evans, John Spencer and Mathiowetz, Alan M., et el. (1995) De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology ; Protein Science; Vol. 4; No. 6; 1203-1216; PMCID PMC2143148; 10.1002/pro.5560040618
Mathiowetz, Alan M. and Goddard, William A., III (1995) Building proteins from C_α coordinates using the dihedral probability grid Monte Carlo method ; Protein Science; Vol. 4; No. 6; 1217-1232; PMCID PMC2143137; 10.1002/pro.5560040619
Bierwagen, Erik P. and Coley, Terry R., et el. (1995) Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions ; ISBN 9780841231665; Parallel Computing in Computational Chemistry; 84-96; 10.1021/bk-1995-0592.ch007
Guo, Yuejin and Goddard, William A., III (1995) Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio) ; Chemical Physics Letters; Vol. 237; No. 1-2; 72-76; 10.1016/0009-2614(95)00267-8
Haynes, Chris L. and Armentrout, P. B., et el. (1995) Experimental and Theoretical Studies of Co(CH_4)_x^+ with x = 1-4 ; Journal of Physical Chemistry; Vol. 99; No. 17; 6340-6346; 10.1021/j100017a013
Goddard, William A., III and Lu, Daqi, et el. (1995) Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials ; ISBN 9780841231603; Computer-Aided Molecular Design; 341-358; 10.1021/bk-1995-0589.ch025
McClurg, Richard B. and Flagan, Richard C., et el. (1995) Free energy and surface tension of arbitrarily large Mackay icosahedral clusters ; Journal of Chemical Physics; Vol. 102; No. 8; 3322-3330; 10.1063/1.469204
Langlois, Jean-Marc and Yamasaki, Terumasa, et el. (1994) Rule-Based Trial Wave Functions for Generalized Valence Bond Theory ; Journal of Physical Chemistry; Vol. 98; No. 51; 13498-13505; 10.1021/j100102a012
Demiralp, Ersan and Goddard, William A., III (1994) Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) ; Journal of Physical Chemistry; Vol. 98; No. 39; 9781-9785; 10.1021/j100090a011
Murphy, Robert B. and Friesner, Richard A., et el. (1994) Pseudospectral contracted configuration interaction from a generalized valence bond reference ; Journal of Chemical Physics; Vol. 101; No. 4; 2986-2994; 10.1063/1.467611
Perry, Jason K. and Goddard, William A., III (1994) Trends in Sc^+-Alkyl Bond Strengths ; Journal of the American Chemical Society; Vol. 116; No. 11; 5013-5014; 10.1021/ja00090a067
Kiang, Ching-Hwa and Goddard, William A., III, et el. (1994) Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters ; Journal of Physical Chemistry; Vol. 98; No. 26; 6612-6618; 10.1021/j100077a030
Perry, Jason K. and Ohanessian, Gilles, et el. (1994) Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions ; Organometallics; Vol. 13; No. 5; 1870-1877; 10.1021/om00017a050
Plaxco, Kevin W. and Goddard, William A. (1994) 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 ; Biochemistry; Vol. 33; No. 10; 3050-3054; 10.1021/bi00176a038
Bierwagen, Erik P. and Bercaw, John E., et el. (1994) Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control ; Journal of the American Chemical Society; Vol. 116; No. 4; 1481-1489; 10.1021/ja00083a037
Tahir-Kheli, Jamil and Goddard, William A., III (1993) Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 21; 9959-9962; PMCID PMC47692; 10.1073/pnas.90.21.9959
Park, Changmoon and Campbell, Judith L., et el. (1993) Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 11; 4892-4896; PMCID PMC46619; 10.1073/pnas.90.11.4892
Li, Mo and Goddard, William A., III (1993) Phenomenological many‐body potentials from the interstitial electron model. I. Dynamic properties of metals ; Journal of Chemical Physics; Vol. 98; No. 10; 7995-8003; 10.1063/1.464553
Rodham, David A. and Suzuki, Sakae, et el. (1993) Hydrogen bonding in the benzene–ammonia dimer ; Nature; Vol. 632; No. 6422; 735-737; 10.1038/362735a0
Chen, Guanhua and Goddard, William A., III (1993) Mechanism of superconductivity in K_3C_(60) ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 4; 1350-1353; PMCID PMC45870; 10.1073/pnas.90.4.1350
Ding, H.-Q. and Goddard, W. A., III (1993) Spin and charge dynamics in a one-dimensional two-band Hubbard model ; Physical Review B; Vol. 47; No. 2; 1149-1152; 10.1103/PhysRevB.47.1149
Karasawa, Naoki and Goddard, William A., III (1992) Force fields, structures, and properties of poly(vinylidene fluoride) crystals ; Macromolecules; Vol. 25; No. 26; 7268-7281; 10.1021/ma00052a031
Park, Changmoon and Campbell, Judith L., et el. (1992) Protein stitchery: Design of a protein for selective binding to a specific DNA sequence ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 89; No. 19; 9094-9096; PMCID PMC50071; 10.1073/pnas.89.19.9094
Suzuki, Sakae and Green, Peter G., et el. (1992) Benzene Forms Hydrogen Bonds with Water ; Science; Vol. 257; No. 5072; 942-944; 10.1126/science.257.5072.942
Irikura, Karl K. and Goddard, W. A., III, et el. (1992) Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, F, Cl, Br, I, SiH_3) ; Journal of the American Chemical Society; Vol. 114; No. 1; 48-51; 10.1021/ja00027a006
Musgrave, Charles B. and Perry, Jason K., et el. (1991) Theoretical studies of a hydrogen abstraction tool for nanotechnology ; Nanotechnology; Vol. 2; No. 4; 187-195; 10.1088/0957-4484/2/4/004
Guo, Yuejin and Karasawa, Naoki, et el. (1991) Prediction of fullerene packing in C_(60) and C_(70) crystals ; Nature; Vol. 351; No. 6326; 464-467; 10.1038/351464a0
Youngquist, M. G. and Driscoll, R. J., et el. (1991) Scanning tunneling microscopy of DNA: Atom-resolved imaging, general observations and possible contrast mechanism ; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 1304-1308; 10.1116/1.585226
Coley, Terry R. and Goddard, William A., III, et el. (1991) Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides ; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 470-474; 10.1116/1.585591
Mayo, Stephen L. and Olafson, Barry D., et el. (1990) DREIDING: A generic force field for molecular simulations ; Journal of Physical Chemistry; Vol. 94; No. 26; 8897-8909; 10.1021/j100389a010
Ohanessian, Gilles and Goddard, William A., III (1990) Valence-Bond Concepts in Transition Metals: Metal Hydride
Diatomic Cations ; Accounts of Chemical Research; Vol. 23; No. 11; 386-392; 10.1021/ar00179a007
Shin, Seung Koo and Goddard, William A., III, et el. (1990) Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes ; Journal of Chemical Physics; Vol. 93; No. 7; 4986-4993; 10.1063/1.458636
Shin, Seung Koo and Goddard, William A., III, et el. (1990) Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes ; Journal of Physical Chemistry; Vol. 94; No. 18; 6963-6969; 10.1021/j100381a010
Tomalia, Donald A. and Naylor, Adel M., et el. (1990) Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter ; Angewandte Chemie International Edition in English; Vol. 29; No. 2; 138-175; 10.1002/anie.199001381
Plaxco, Kevin W. and Mathiowetz, Alan M., et el. (1989) Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 24; 9841-9845; PMCID PMC298598
Li, Mo and Goddard, William A. III (1989) Interstitial-electron model for lattice dynamics in fcc metals ; Physical Review B; Vol. 40; No. 18; 12155-12163; 10.1103/PhysRevB.40.12155
Dasgupta, Siddharth and Goddard, William A., III (1989) Hessian-biased force fields from combining theory and experiment ; Journal of Chemical Physics; Vol. 90; No. 12; 7207-7215; 10.1063/1.456250
Chen, Guanhua and Langolis, Jean-Marc, et el. (1989) Superconducting Properties of Copper Oxide High-Temperature Superconductors ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 10; 3447-3451; PMCID PMC287153; 10.1073/pnas.86.10.3447
Naylor, Adel M. and Goddard, William A., III (1989) Application of Simulation and Theory to Biocatalysis and Biomimetics ; ISBN 9780841216112; Biocatalysis and Biomimetics; 65-87; 10.1021/bk-1989-0392.ch006
Chen, Guanhua and Langlois, Jean Marc, et el. (1989) Response: Magnon-Exchange Pairing and Superconductivity ; Science; Vol. 243; No. 4890; 547-548; 10.1126/science.243.4890.547-a
Guo, Yuejin and Langlois, Jean-Marc, et el. (1988) Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials ; Science; Vol. 239; No. 4842; 896-899; 10.1126/science.239.4842.896
Chen, Guanhua and Goddard, William A., III (1988) The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics ; Science; Vol. 239; No. 4842; 899-902; 10.1126/science.239.4842.899
Goddard, W. A., III and Carter, E. A., et el. (1987) Chemisorbed Intermediates on Metal and Semiconductor Surfaces ; Abstracts of Papers of the American Chemical Society; Vol. 194; PHYS 85
Peters, Janice L. and Chang, Roger, et el. (1986) Theoretical Calculations of Silicon (100) Surface Reconstruction ; Abstracts of Papers of the American Chemical Society; Vol. 192; PHYS 101
Carter, Emily A. and Goddard, William A., III (1986) Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond ; Abstracts of Papers of the American Chemical Society; Vol. 192; PHYS 102
Hanratty, M. A. and Carter, E. A., et el. (1986) Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy ; Chemical Physics Letters; Vol. 123; No. 4; 239-242; 10.1016/0009-2614(86)80064-1
Goddard, William A., III (1986) Nature of the Chemical Bond
McAdon, Mark H. and Goddard, William A., III (1985) New concepts of metallic bonding based on valence-bond ideas ; Physical Review Letters; Vol. 55; No. 23; 2563-2566; 10.1103/PhysRevLett.55.2563
Allison, Janet N. and Goddard, William A., III (1985) Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene ; ISBN 9780841209152; Solid State Chemistry in Catalysis; 23-36; 10.1021/bk-1985-0279.ch002
McNesby, James R. and Goddard, William A. (1985) Experiment and Theory ; Science; Vol. 228; No. 4696; 130-130; 10.1126/science.228.4696.130-b
Goddard, William A., III (1985) Theoretical Chemistry Comes Alive: Full Partner with Experiment ; Science; Vol. 227; No. 4689; 917-923; 10.1126/science.227.4689.917
Redondo, Antonio and Zeiri, Yehuda, et el. (1984) Classical stochastic diffusion theory for thermal desorption from solid surfaces ; Journal of Vacuum Science and Technology B; Vol. 2; No. 3; 550-560; 10.1116/1.582837
Redondo, Antonio and Goddard, William A., III, et el. (1982) Summary Abstract: Mott insulator model of the Si(111)-(2×1) surface ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 328-329; 10.1116/1.571772
Redondo, Antonio and Goddard, William A., III (1982) Electronic correlation and the Si(100) surface: Buckling versus nonbuckling ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 344-345; 10.1116/1.571778
Redondo, Antonio and Goddard, William A., III, et el. (1982) Mott insulator model of the Si(111)–(2×1) surface ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 649-654; 10.1116/1.571806
Redondo, A. and Goddard, W. A., III, et el. (1981) Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters ; Physical Review B; Vol. 24; No. 10; 6135-6138; 10.1103/PhysRevB.24.6135
Swarts, C. A. and Goddard, W. A., III, et el. (1981) Geometry of the abrupt (110) Ge/GaAs interface ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 551-555; 10.1116/1.571124
Swarts, C. A. and Goddard, W. A., III, et el. (1981) Core to surface excitations on GaAs(110) ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 360-366; 10.1116/1.571064
Redondo, A. and Goddard, W. A., III, et el. (1981) Oxidation of silicon surfaces ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 498-501; 10.1116/1.571046
Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations ; Chemical Physics; Vol. 53; No. 3; 251-263; 10.1016/0301-0104(80)85116-0
Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations ; Chemical Physics; Vol. 53; No. 3; 265-277; 10.1016/0301-0104(80)85117-2
Bair, Raymond A. and Goddard, William A., III (1980) Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl_2 ; Physical Review B; Vol. 22; No. 6; 2767-2776; 10.1103/PhysRevB.22.2767
Swarts, C. A. and Barton, J. J., et el. (1980) Chemisorption of Al and Ga on the GaAs (110) surface ; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 869-873; 10.1116/1.570607
Swarts, C. A. and Goddard, W. A., III, et el. (1980) Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds ; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 982-986; 10.1116/1.570652
Barton, John J. and Swarts, Coenraad A., et el. (1980) Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory ; Journal of Vacuum Science and Technology; Vol. 17; No. 1; 164-168; 10.1116/1.570462
Goddard, William A., III and McGill, T. C. (1979) Study of surfaces and interfaces using quantum chemistry techniques ; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1308-1317; 10.1116/1.570148
Barton, John J. and Goddard, William A., III, et el. (1979) Reconstruction and oxidation of the GaAs(110) surface ; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1178-1185; 10.1116/1.570186
Upton, Thomas H. and Goddard, William A., III, et el. (1979) Theoretical studies of nickel clusters and chemisorption of hydrogen ; Journal of Vacuum Science and Technology; Vol. 16; No. 2; 531-536; 10.1116/1.570031
Goddard, William A., III and Olafson, Barry D. (1979) Theoretical Studies of the Bonding of O₂ to Hemoglobin; Implications for Cooperativity ; ISBN 978-0-12-164380-5; Biochemical and Clinical Aspects of Oxygen; 87-123; 10.1016/B978-0-121-64380-5.X5001-4
Goddard, William A., III and Harding, Lawrence B. (1979) Singlet molecular oxygen chemistry and implications for flavin-cofactor hydroxylations ; ISBN 978-0-12-164380-5; Biochemical and Clinical Aspects of Oxygen; 513-555; 10.1016/b978-0-12-164380-5.50035-9
Harding, Lawrence B. and Goddard, William A., III (1978) Mechanisms of gas-phase and liquid-phase ozonolysis ; Journal of the American Chemical Society; Vol. 100; No. 23; 7180-7188; 10.1021/ja00491a010
Goddard, William A., III and Harding, Lawrence B. (1978) The Description of Chemical Bonding From AB Initio Calculations ; Annual Review of Physical Chemistry; Vol. 29; 363-396; 10.1146/annurev.pc.29.100178.002051
Bair, Raymond A. and Goddard, William A., III (1978) Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin ; Journal of the American Chemical Society; Vol. 100; No. 18; 5669-5676; 10.1021/ja00486a015
Goddard, William A., III and Barton, John J., et el. (1978) Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation ; Journal of Vacuum Science and Technology; Vol. 15; No. 4; 1274-1286; 10.1116/1.569753
Harding, Lawrence B. and Goddard, William A., III (1978) Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions ; Tetrahedron Letters; Vol. 19; No. 8; 747-750; 10.1016/s0040-4039(01)85384-3
Harding, Lawrence B. and Goddard, William A., III (1977) Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies ; Journal of the American Chemical Society; Vol. 99; No. 13; 4520-4523; 10.1021/ja00455a061
Bair, Raymond A. and Goddard, William A., III (1977) Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin ; Journal of the American Chemical Society; Vol. 99; No. 10; 3505-3507; 10.1021/ja00452a055
Olafson, Barry D. and Goddard, William A., III (1977) Molecular Description of Dioxygen Bonding in Hemoglobin ; Proceedings of the National Academy of Sciences; Vol. 74; No. 4; 1315-1319; PMCID PMC430737; 10.1073/pnas.74.4.1315
Harding, Lawrence B. and Goddard, William A., III (1977) Ab initio theoretical studies of the Rydberg states of formaldehyde ; Journal of the American Chemical Society; Vol. 9; No. 3; 677-683; 10.1021/ja00445a003
Goddard, William A., III and Walch, Stephen P., et el. (1977) Methanation of CO over Ni catalyst: A theoretical study ; Journal of Vacuum Science and Technology; Vol. 14; No. 1; 416-418; 10.1116/1.569246
Wadt, W. R. and Goddard, W. A., III, et el. (1976) The electronic structure of pyrazine. Configuration
interaction calculations using an extended basis ; Journal of Chemical Physics; Vol. 65; No. 1; 438-445; 10.1063/1.432786
Staley, Ralph H. and Harding, Lawrence B., et el. (1975) Triplet states of the amide group. Trapped electron spectra of formamide and related molecules ; Chemical Physics Letters; Vol. 36; No. 5; 589-593; 10.1016/0009-2614(75)85345-0
Moss, B. J. and Bobrowicz, F. W., et el. (1975) The generalized valence bond description of O2 ; Journal of Chemical Physics; Vol. 63; No. 11; 4632-4639; 10.1063/1.431248
Levin, George and Goddard, William A., III (1975) Spatially projected generalized valence bond description of the π-states of allyl radical ; Theoretica Chimica Acta; Vol. 37; No. 4; 253-267; 10.1007/bf01028395
Guberman, Steven L. and Goddard, William A., III (1975) Nature of the excited states of He_2 ; Physical Review A; Vol. 12; No. 4; 1203-1221; 10.1103/PhysRevA.12.1203
Winter, N. W. and Goddard, W. A., III, et el. (1975) Configuration interaction studies of the excited states of water ; Journal of Chemical Physics; Vol. 62; No. 11; 4325-4331; 10.1063/1.431002
Goddard, William A., III and Olafson, Barry D. (1975) Ozone model for bonding of an O₂ to heme in oxyhemoglobin ; Proceedings of the National Academy of Sciences; Vol. 72; No. 6; 2335-2339; PMCID PMC432752; 10.1073/pnas.72.6.2335
Winter, Nicholas W. and Goddard, William A., III, et el. (1975) Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical ; Chemical Physics Letters; Vol. 33; No. 1; 25-29; 10.1016/0009-2614(75)85445-5
Melius, C. F. and Goddard, W. A., III (1974) Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+ ; Physical Review A; Vol. 10; No. 5; 1541-1558; 10.1103/PhysRevA.10.1541
Melius, C. F. and Goddard, W. A., III (1974) Ab initio effective potentials for use in molecular quantum mechanics ; Physical Review A; Vol. 10; No. 5; 1528-1540; 10.1103/PhysRevA.10.1528
Cartwright, David C. and Hunt, W. J., et el. (1973) Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O2 ; Physical Review A; Vol. 8; No. 5; 2436-2448; 10.1103/PhysRevA.8.2436
Bender, Charles F. and Dunning, Thom. H., Jr., et el. (1972) Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene ; Chemical Physics Letters; Vol. 15; No. 2; 171-178; 10.1016/0009-2614(72)80143-X
Hunt, W. J. and Hay, P. J., et el. (1972) Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H_3, BH, H_(2)O, C_(2)H_6, and O_2 ; Journal of Chemical Physics; Vol. 57; No. 2; 738-748; 10.1063/1.1678308
Hay, P. J. and Hunt, W. J., et el. (1972) Theoretical investigations of the trimethylene biradical ; Journal of the American Chemical Society; Vol. 94; No. 2; 638-640; 10.1021/ja00757a057
Goddard, William A., III and Ladner, Robert C. (1971) Generalized orbital description of the reactions of small molecules ; Journal of the American Chemical Society; Vol. 93; No. 25; 6750-6756; 10.1021/ja00754a006
Goddard, W. A., III and Huestis, D. L., et el. (1971) Group theoretical selection rules for electron-impact spectroscopy ; Chemical Physics Letters; Vol. 11; No. 3; 329-333; 10.1016/0009-2614(71)80499-2
Hay, P. Jeffrey and Goddard, W. A., III (1971) The effect of symmetry restrictions upon the hyperfine properties ; Chemical Physics Letters; Vol. 9; No. 4; 356-361; 10.1016/0009-2614(71)80242-7
Goddard, William A., III and O'Keefe, Patricia M. (1971) The Use of the GI Method in Band Calculations on Solids ; 10.1007/978-1-4684-1890-3_45
Goddard, William A., III (1970) The orbital phase continuity principle and selection rules for concerted reactions ; Journal of the American Chemical Society; Vol. 92; No. 25; 7520-7521; 10.1021/ja00728a073
Guberman, Steven L. and Goddard, William A., III (1970) Spin-Generalized SCF Wavefunctions for H2O, OH, and O ; Journal of Chemical Physics; Vol. 53; No. 5; 1803-1814; 10.1063/1.1674258
Hunt, William J. and Goddard, William A., III, et el. (1970) The incorporation of quadratic convergence into open-shell self-consistent field equations ; Chemical Physics Letters; Vol. 6; No. 3; 147-151; 10.1016/0009-2614(70)80202-0
Blint, R. J. and Goddard, W. A., III, et el. (1970) A new type of wavefunction for BH ; Chemical Physics Letters; Vol. 5; No. 5; 302-306; 10.1016/0009-2614(70)85147-8
Wilson, C. Woodrow, Jr. and Goddard, William A., III (1970) Exchange kinetic energy, contragradience, and chemical binding ; Chemical Physics Letters; Vol. 5; No. 1; 45-49; 10.1016/0009-2614(70)80126-9
Goddard, William A., III (1970) The symmetric group and the spin generalized SCF method ; International Journal of Quantum Chemistry; Vol. 4; No. S3B; 593-600; 10.1002/qua.560040720
Goddard, William A., III and Dunning, Thom. H., et el. (1969) The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations ; Chemical Physics Letters; Vol. 4; No. 5; 231-234; 10.1016/0009-2614(69)80170-3
Dunning, T. H., Jr. and Hunt, W. J., et el. (1969) The theoretical description of the (ππ*) excited states of ethylene ; Chemical Physics Letters; Vol. 4; No. 3; 147-150; 10.1016/0009-2614(69)80081-3
O'Keefe, Patricia M. and Goddard, William A., III (1969) New approach to energy-band calculations with results for lithium metal ; Physical Review Letters; Vol. 23; No. 6; 300-303; 10.1103/PhysRevLett.23.300
Ladner, Robert C. and Goddard, William A., III (1969) Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method ; Journal of Chemical Physics; Vol. 51; No. 3; 1073-1088; 10.1063/1.1672106
Hunt, W. J. and Dunning, T. H., Jr., et el. (1969) The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions ; Chemical Physics Letters; Vol. 3; No. 8; 606-610; 10.1016/0009-2614(69)85122-5
Wilson, C. Woodrow, Jr. and Goddard, William A., III (1969) Ab Initio Calculations on the H_(2)+D_(2)=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface ; Journal of Chemical Physics; Vol. 51; No. 2; 716-731; 10.1063/1.1672061
Goddard, William A., III (1969) Core polarization and hyperfine structure of the B, C, N, O, and F atoms ; Physical Review; Vol. 182; No. 1; 48-64; 10.1103/PhysRev.182.48
Hunt, William J. and Goddard, William A., III (1969) Excited States of H_2O using improved virtual orbitals ; Chemical Physics Letters; Vol. 3; No. 6; 414-418; 10.1016/0009-2614(69)80154-5
Palke, William E. and Goddard, William A., III (1969) Electronic Structure of LiH According to a Generalization of the Valence-Bond Method ; Journal of Chemical Physics; Vol. 50; No. 10; 4524-3532; 10.1063/1.1670924
O'Keefe, Patricia M. and Goddard, William A., III (1969) Lithium energy-band structure calculations using ab initio pseudopotentials ; Physical Review; Vol. 180; No. 3; 747-749; 10.1103/PhysRev.180.747
Goddard, William A., III and Ladner, Robert C. (1969) The optimum orbitals for the H2 + D⇌H + HD exchange reaction ; International Journal of Quantum Chemistry; Vol. 3; No. S3A; 63-66; 10.1002/qua.560030711
Goddard, William A., III (1968) Magnetic hyperfine structure and core polarization in the excited states of lithium ; Physical Review; Vol. 176; No. 1; 106-114; 10.1103/PhysRev.176.106
Kahn, L. R. and Goddard, W. A., III (1968) A direct test of the validity of the use of pseudopotentials in molecules ; Chemical Physics Letters; Vol. 2; No. 8; 667-670; 10.1016/0009-2614(63)80049-4
Goddard, William A., III (1968) New foundation for the use of pseudopotentials in metals ; Physical Review; Vol. 174; No. 3; 659-662; 10.1103/PhysRev.174.659
Goddard, William A., III (1968) A new type of wave function for Li, Be+, and B++ ; Physical Review; Vol. 169; No. 1; 120-130
Goddard, William A., III (1968) Concerning the stability of the negative ions H- and Li- ; Physical Review; Vol. 172; No. 1; 7-12; 10.1103/PhysRev.172.7
Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions ; Journal of Chemical Physics; Vol. 48; No. 12; 5337-5347; 10.1063/1.1668225
Goddard, William A., III (1968) Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms ; Journal of Chemical Physics; Vol. 48; No. 3; 1008-1017; 10.1063/1.1668754
Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. III. The GF Method ; Journal of Chemical Physics; Vol. 48; No. 1; 450-461; 10.1063/1.1667943
Goddard, William A., III (1967) Improved quantum theory of many-electron systems. II. The basic method ; Physical Review; Vol. 157; No. 1; 81-93; 10.1103/PhysRev.157.81
Goddard, William A., III (1967) Improved quantum theory of many-electron systems. I. Construction of eigenfunctions of Ŝ^2 which satisfy Pauli's principle ; Physical Review; Vol. 157; No. 1; 73-80; 10.1103/PhysRev.157.73
Goddard, William A., III (1967) Magnetic hyperfine structure of lithium ; Physical Review; Vol. 157; No. 1; 93-96; 10.1103/PhysRev.157.93
