Goddard, William

Combined from CaltechAUTHORS

• Kim, Minho M. and Goddard, William A., III, el al. (2026) Understanding the hydrated proton at the electrode–electrolyte interface; Electrochimica Acta; Vol. 558; 148475; 10.1016/j.electacta.2026.148475
• Song, Yun and Zhu, Zhaohua, el al. (2026) Electrochemically mediated disproportionation for selective formaldehyde upcycling in acid; Nature Communications; Vol. 17; No. 1; 4120; PMCID PMC13150010; 10.1038/s41467-026-70739-y
• Aryanfar, Asghar and Bardak, Selin, el al. (2026) Estimation of compressive behavior of circular 2D components beyond elastic limit; Mechanics of Materials; Vol. 216; 105646; 10.1016/j.mechmat.2026.105646
• Hernández, Pedro M. and Arango, Carlos A., el al. (2026) The atomistic Mechanism Underlying Regulation of the GPA1 G Protein Signaling Pathway Mediated by Abscisic Acid (ABA) Phytohormone Binding to the GCR1 Plant G Protein Coupled Receptor; Journal of Chemical Information and Modeling; Vol. 66; No. 7; 4075-4084; PMCID PMC13080986; 10.1021/acs.jcim.5c02308
• Liu, Biyuan and Zhang, Yonglin, el al. (2026) Interfacial Polymerization of TEPA and HMDI: The Role of Water; ACS Catalysis; Vol. 16; No. 7; 6368-6379; 10.1021/acscatal.5c08183
• Liu, Zeyan and Ze, Huajie, el al. (2026) Electrified reversible surface mineralization of CO₂ for direct air capture; Nature Energy; Vol. 11; 603-612; 10.1038/s41560-026-01989-9
• Li, Tianchen and Zhang, Chi, el al. (2026) Selective cobalt and nickel separation by bioacid-mediated electrowinning; Science Advances; Vol. 12; No. 10; eaec7956; PMCID PMC12965294; 10.1126/sciadv.aec7956
• Paul, Shujit Chandra and Goddard, William A., III, el al. (2026) Nanoconfined Grain Boundaries Increase the Conductivity of Polycrystalline Molecular Crystals; ACS Materials Letters; Vol. 8; No. 3; 764-771; PMCID PMC12958337; 10.1021/acsmaterialslett.5c01267
• Wlazło, Mateusz and Goddard, William A., III, el al. (2026) A practical computational protocol for photocatalytic reactions beyond ground-state approximations; Chemical Communications; Vol. 62; No. 16; 4828-4832; 10.1039/d5cc06211j
• Yang, Moon Young and O'Mari, J. Omar, el al. (2026) Stochasticity of Solvent Dynamics: Why Dipoles Emerge Where No Dipoles Are Expected?; Journal of Physical Chemistry Letters; Vol. 17; No. 5; 1361-1368; 10.1021/acs.jpclett.5c03868
• Kim, Seyoon and Lee, Hyung il, el al. (2026) Advancing CO₂ Valorization Beyond C₂ Products; ACS Nano; Vol. 20; No. 4; 3205-3227; 10.1021/acsnano.5c14672
• Xiao, Bin and Wang, Qingqing, el al. (2026) Unraveling cyclohexane combustion mechanisms with ReaxFF_(CHO)-S22 reactive molecular dynamics simulations; Journal of the Energy Institute; Vol. 124; 102343; 10.1016/j.joei.2025.102343
• Gao, Tianyu and Wang, Yuying, el al. (2026) Predicting Activation Energy of Hydrocarbon Dehydrogenation on Au(111) via Machine Learning; Journal of Physical Chemistry Letters; Vol. 17; No. 4; 1235-1244; 10.1021/acs.jpclett.5c03941
• Pardo, Olivia S. and Palfey, William R., el al. (2026) Geophysical Impacts and Spectroscopic Identification of a Hydrous Iron Sulfate on Icy Worlds; Journal of Geophysical Research: Planets; Vol. 131; No. 1; e2025JE009238; 10.1029/2025je009238
• Luo, Jin and Yang, Moon Young, el al. (2025) Accelerating Polysulfide Redox Kinetics via the Metal–Insulator Interface in a Binder-Free Separator for Long-Life Lithium–Sulfur Batteries; ACS Nano; Vol. 19; No. 51; 42951-42963; 10.1021/acsnano.5c17793
• Segalina, Alekos and Jang, Taehwan, el al. (2025) Deciphering Charge Transfer and Hydrogen Bonding Characteristics from Liquid Water XAS Spectra; Journal of Chemical Theory and Computation; Vol. 21; No. 22; 11679-11686; 10.1021/acs.jctc.5c01156
• Bhattacharjee, Surjyendu and Patel, Avni S., el al. (2025) Equilibrium carbon, magnesium and position-specific oxygen isotope fractionations in the magnesium carbonate – water – carbon dioxide system based on quantum mechanical calculations and laboratory precipitation experiments; Geochimica et Cosmochimica Acta; Vol. 409; 212-229; 10.1016/j.gca.2025.09.026
• Yang, Xuyu and Lee, Joo-Youn, el al. (2025) Predicted molecules followed by experimental validation for protecting human neurons from oxidative stress–induced cytotoxicity; Proceedings of the National Academy of Sciences; Vol. 122; No. 45; e2505359122; PMCID PMC12625973; 10.1073/pnas.2505359122
• Reid, Christopher W. and Zhang, Chi, el al. (2025) A Change in C–H Activation Mechanism: Experimental and Computational Investigations of Rh-Catalyzed Disubstituted Benzene Functionalization; Organometallics; Vol. 44; No. 21; 2579-2591; PMCID PMC12606707; 10.1021/acs.organomet.5c00379
• Powar, Niket S. and Kwon, Soonho, el al. (2025) Defect-Driven Dynamics in Gas-Phase Photocatalytic CO₂ Conversion to Solar Fuels Using Ti³⁺/Ti⁴⁺ Containing TiO₂ and Nonstoichiometric Ag₂S Nanowires; ACS Catalysis; Vol. 15; No. 21; 18474-18483; 10.1021/acscatal.5c05258
• Cozmuta, Ioana and Osan, Remus, el al. (2025) In-space manufacturing facts and myths: lessons learned from ZBLAN optical fiber space manufacturing; Acta Astronautica; Vol. 236; 311-323; 10.1016/j.actaastro.2025.06.030
• Vijayakumar, Vigila N. and Das, Tridip, el al. (2025) Predictive Quantum Mechanics-Based Force Field for Iron Oxide Systems: Mechanical, Dielectric, and Piezoelectric Response in Hematite, Magnetite, Maghemite, and Wüstite; Journal of Physical Chemistry C; Vol. 129; No. 43; 19505-19513; 10.1021/acs.jpcc.5c03757
• Kazemi, Amir and Torabi, Elahe, el al. (2025) High-performance MOF electrode for supercapacitors with enhanced quantum capacitance through optimal multi-metal integration; Journal of Power Sources; Vol. 652; 237616; 10.1016/j.jpowsour.2025.237616
• Hong, Sukhwa and Kim, Jiseon, el al. (2025) Synergistic coupling of Ni-oxalate prism and layered FeOOH for oxygen evolution reaction in anion exchange membrane water electrolysis; Applied Catalysis B: Environment and Energy; Vol. 374; 125393; 10.1016/j.apcatb.2025.125393
• Kwon, Soonho and Goddard, William A., III (2025) Predicted Cyclic Voltammetry Simulations on Iridium Oxide Surfaces with Comparisons To Experiment; Topics in Catalysis; Vol. 68; No. 16-17; 2009-2015; 10.1007/s11244-025-02093-0
• Tamtaji, Mohsen and Goddard, William A., III, el al. (2025) Dynamic Single-Atom Catalysts on Gallium To Overcome the Scaling Relationship Limit: AIMD Screening for CO₂ Reduction and Hydrogen Evolution Reactions; JACS Au; Vol. 5; No. 9; 4459-4471; PMCID PMC12458042; 10.1021/jacsau.5c00823
• Bati, Abdulaziz S.R. and Liu, Cheng, el al. (2025) A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells; Joule; Vol. 9; No. 9; 102047; 10.1016/j.joule.2025.102047
• Kazemi, Amir and Aghamirza Moghim Aliabadi, Hooman, el al. (2025) Porosity Modification in MOF Nanocarriers for pH-Responsive Drug Delivery in Cancer Therapy; ACS Applied Bio Materials; Vol. 8; No. 9; 7830-7841; 10.1021/acsabm.5c00838
• Gokulnath, Priyanka and Salvador, Ane M., el al. (2025) Development of conditional-siRNA programmable riboswitch for targeting adverse cardiac remodeling; Moleclar Therapy - Nucleic Acids; Vol. 36; No. 3; 102667; PMCID PMC12375242; 10.1016/j.omtn.2025.102667
• Huang, Xiege and Wu, Luoqi, el al. (2025) The staggered-layer induced elasticity strengthening mechanism in flexible Bi₂Te₃; Matter; Vol. 8; No. 9; 102166; 10.1016/j.matt.2025.102166
• Aryanfar, Asghar and Can, Semih, el al. (2025) Analytical derivations for interfacial elastic deformation during the initial corrosion of metals: Thin film and thick layer implications; International Journal of Solids and Structures; Vol. 320; 113535; 10.1016/j.ijsolstr.2025.113535
• Tamtaji, Mohsen and Goddard III, William A., el al. (2025) Breaking the poisoning paradigm: a high-throughput DFT screening of high-entropy alloys with a focus on phonon-induced uncertainty; Journal of Materials Chemistry A; Vol. 13; No. 32; 26660-26668; 10.1039/d5ta03759j
• Lv, Mingxin and Huai, Liyuan, el al. (2025) The Water-Mediated Reaction Pathway for Catalytic Opening of the Furanic Ring on Platinum Catalysts; Journal of the American Chemical Society; Vol. 147; No. 33; 29702-29710; 10.1021/jacs.5c02521
• Sun, Lijuan and Yan, Weicheng, el al. (2025) Improving Mass Transport and Charge Transfer in COF-Based Photocatalysts with Three-Dimensional Ordered Macropores for Benzylamine Oxidation and Hydrogen Evolution; Angewandte Chemie International Edition; Vol. 64; No. 34; e202511080; 10.1002/anie.202511080
• Das, Tridip and Merinov, Boris V., el al. (2025) Structure and ion diffusion of hexagonal Li₅(PS₄)Cl₂ superionic conductor from molecular dynamics simulations; Journal of Power Sources; Vol. 646; 237212; 10.1016/j.jpowsour.2025.237212
• Kazemi, Amir and Pordsari, Mahyar Ashourzadeh, el al. (2025) Eco-Friendly Synthesis and Morphology Control of MOF-74 for Exceptional CO₂ Capture Performance with DFT Validation; Separation and Purification Technology; Vol. 361; 131328; 10.1016/j.seppur.2024.131328
• Strong, Christian Santiago and Chen, Peng-Jui, el al. (2025) Enantioselective Michael Spirocyclization of Palladium Enolates; ACS Catalysis; Vol. 15; No. 14; 12231-12237; 10.1021/acscatal.5c02758
• Park, Jihye and Kim, Won June, el al. (2025) Ion Speciation and Mobility in Solid Polymer Electrolytes: Insights from Molecular Dynamics Simulations; Journal of Physical Chemistry Letters; Vol. 16; No. 28; 7242-7248; 10.1021/acs.jpclett.5c01336
• Kim, Jihoon and Kim, Dong Won, el al. (2025) AI-driven design of multiprincipal element alloys for optimal water splitting; Proceedings of the National Academy of Sciences; Vol. 122; No. 28; e2504226122; 10.1073/pnas.2504226122
• Mandal, Aditya Kumar and Basera, Shubham, el al. (2025) Unveiling the charge transport blockade in the D2 branch of the photosystem II reaction center; Proceedings of the National Academy of Sciences; Vol. 122; No. 28; e2405023122; PMCID PMC12280951; 10.1073/pnas.2405023122
• Jha, Kunal and Rothbaum, Jacob, el al. (2025) Comparative Study of Solvatomorphs of Stryker's Reagent using MicroED and Quantum Mechanics; Angewandte Chemie International Edition; Vol. 64; No. 28; e202502524; 10.1002/anie.202502524
• Wang, Yi and Liu, Shichao, el al. (2025) Introducing Nitramide Group into High Energy Density Material Molecule Leads to Enhanced Performance; JACS Au; 10.1021/jacsau.5c00411
• Liu, Yong and Wang, Honglei, el al. (2025) Deformed One-Dimensional Covalent Organic Polymers for Enhanced CO Electroreduction to Methanol; ACS Nano; Vol. 19; No. 25; 23370-23378; 10.1021/acsnano.5c06511
• Aryanfar, Asghar and Yamani, Mahmoud, el al. (2025) 2D vs 3D clustering of the elliptic particulates: The correlation with the percolation thresholds; Applied Mathematical Modelling; Vol. 143; 116007; 10.1016/j.apm.2025.116007
• Lin, Shaoyang and Fishler, Yuval, el al. (2025) Cooperative effects associated with high electrolyte concentrations in driving the conversion of CO₂ to C₂H₄ on copper; Chem Catalysis; Vol. 5; No. 6; 101338; 10.1016/j.checat.2025.101338
• Lee, Seok-Hoon and Wu, Jun, el al. (2025) Bystander editing by adenine base editors impairs vision restoration in a mouse model of Leber congenital amaurosis; Molecular Therapy Methods & Clinical Development; Vol. 33; No. 2; 101461; 10.1016/j.omtm.2025.101461
• Kritikos, Efstratios M. and Goddard, William A., el al. (2025) Can electrostatic stresses affect charged water structures in weakly ionized plasmas?; Physics of Plasmas; Vol. 32; No. 6; 063702; 10.1063/5.0270908
• Hernández, Pedro M. and Arango, Carlos A., el al. (2025) Atomistic Mechanism Underlying the Regulation of the GPA1 G Protein Signaling Pathway Mediated by the Gibberellin A1 Phytohormone Binding to the GCR1 Plant G-Protein-Coupled Receptor; Journal of Chemical Information and Modeling; Vol. 65; No. 11; 5576-5585; 10.1021/acs.jcim.4c01734
• Vijayakumar, Vigila N. and Das, Tridip, el al. (2025) New Quantum Mechanics Based Force Field for Describing Dynamics and Piezoelectric Properties for Various Phases of Poly(vinylidene) Fluoride Polymer; Journal of Physical Chemistry C; Vol. 129; No. 22; 10202-10213; 10.1021/acs.jpcc.5c00409
• Liu, Chang and Kwon, Soonho, el al. (2025) Surface-Controlled TiO₂ Nanocrystals with Catalytically Active Single-Site Co Incorporation for the Oxygen Evolution Reaction; Journal of the American Chemical Society; Vol. 147; No. 22; 19391-19399; 10.1021/jacs.5c05795
• Khodadadiyazdi, Mohsen and Ficek, Mateusz, el al. (2025) Robust Laser‐Induced Graphene‐Boron‐Doped Diamond Nanowall Hybrid Nanostructures with Enhanced Field Electron Emission Performance for Microplasma Illumination Devices; Small Science; Vol. 5; No. 6; 10.1002/smsc.202400430
• Kazemi, Amir and Mohammadi, Mohammad, el al. (2025) Eco-friendly mixed-metal MOF embedded in PVA-based packaging films for ethylene adsorption and enhancing fresh produce shelf-life; Food Packaging and Shelf Life; Vol. 49; 101517; 10.1016/j.fpsl.2025.101517
• Tomich, Anton W. and Proctor, Stephen, el al. (2025) Combustion Resistant Borohydrides and Their Chemical Interactions with Li-Metal Surfaces: An Experimental and Theoretical Study; ACS Central Science; Vol. 11; No. 5; 734–741; 10.1021/acscentsci.5c00043
• Lee, Hyeonju and Hazari, Amaruka, el al. (2025) Design Guidelines to Control Rippled β-Sheets versus Pleated β-Sheets in Mixed-Chirality Peptides; Journal of the American Chemical Society; Vol. 147; No. 21; 17642-17650; 10.1021/jacs.4c16425
• Tamtaji, Mohsen and Goddard III, William A., el al. (2025) High-throughput screening of axially bonded dual atom catalysts for enhanced electrocatalytic reactions: The effect of van der Waals interaction; Journal of Materials Science & Technology; Vol. 218; 126-134; 10.1016/j.jmst.2024.09.009
• Paul, Shujit Chandra and Goddard, William A., III, el al. (2025) Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte; 10.26434/chemrxiv-2025-q7r85
• Im, Dongjoon and Lee, Ye Eun, el al. (2025) Anti‐parallel β‐Sheet as a Key Motif of Amyloid‐β Inhibitor Designed via Topological Peptide Reprogramming; Angewandte Chemie International Edition; e202504640; 10.1002/anie.202504640
• Li, Xing and Musgrave, Charles B., el al. (2025) Electrifying amine carbon capture with robust redox-tunable acids; Nature Communications; Vol. 16; No. 1; 4339; 10.1038/s41467-025-59732-z
• Korol, Roman and Turner, Andrew C., el al. (2025) Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 1: Path-integral calculations with CCSD(T) quality potentials; Geochimica et Cosmochimica Acta; Vol. 396; 71-90; 10.1016/j.gca.2025.02.028
• Shen, Yidi and Sementa, Luca, el al. (2025) Revolutionizing Ammonia Synthesis: FeCoNiAlSi High-Entropy Alloy Catalyst for Low-Pressure, Low-Temperature Applications; Journal of the American Chemical Society; Vol. 147; No. 17; 14541-14553; 10.1021/jacs.5c00606
• Jang, Taehwan and Shin, Seung-Jae, el al. (2025) DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid–Liquid Interfaces; JACS Au; Vol. 5; No. 4; 2047–2058; 10.1021/jacsau.5c00176
• Meftah, Sakina and Aydi, Nadine, el al. (2025) In Situ Synthesis of Iron Oxide-Polyisobutylene Multifunctional Nanocomposites: Size Control, Magnetic and Mechanical Properties Enhancement; ACS Applied Polymer Materials; Vol. 7; No. 8; 5150-5160; 10.1021/acsapm.5c00457
• Hazari, Amaruka and Sawaya, Michael R., el al. (2025) Formation of rippled β-sheets from mixed chirality linear and cyclic peptides—new structural motifs based on the pauling-corey rippled β-sheet; Chemical Science; Vol. 16; No. 14; 5907-5917; 10.1039/d4sc08079c
• Raviprolu, Varun Tej and Gregory, Aaron, el al. (2025) Confirmation of Breslow's hypothesis: A carbene stable in liquid water; Science Advances; Vol. 11; No. 15; eadr9681; PMCID PMC11988420; 10.1126/sciadv.adr9681
• Lin, Dian-Zhao and Pan, Kai-Jui, el al. (2025) A high-throughput experimentation platform for data-driven discovery in electrochemistry; Science Advances; Vol. 11; No. 14; eadu4391; 10.1126/sciadv.adu4391
• Darkwah, Emmanuel Kingsley and Aryal, Puspa, el al. (2025) Instantaneous Hydrolysis of Methyl Paraoxon Nerve Agent Simulant Is Catalyzed by Nontoxic Aminoguanidine Imines; ACS Omega; Vol. 10; No. 12; 12294–12305; 10.1021/acsomega.4c09946
• Peng, Weiliang and Li, Shaobo, el al. (2025) Breaking the Limitations of Activity and Stability in Powdered Materials for Oxygen Evolution Reaction: The Critical Role of Catalyst-Inducing Seeds; Applied Catalysis B: Environment and Energy; Vol. 363; 124777; 10.1016/j.apcatb.2024.124777
• Fall, Birane and Sonnenberg, Laura A., el al. (2025) Effect of Anion Mass on Conductivity and Lithium-Ion Transference Number in the Isomorphic Cocrystals (Adpn)₂LiXF₆ (Adpn = Adiponitrile, X = P, As, Sb); Chemistry of Materials; Vol. 37; No. 5; 1798-1809; 10.1021/acs.chemmater.4c01374
• Wang, Yuying and Li, Hailong, el al. (2025) Direct Synthesis of Hexa-peri-hexabenzocoronene on Au(111) Surfaces: Insights into Intramolecular Dehydrocyclization and Molecular Modification Strategies; ACS Catalysis; Vol. 15; No. 5; 3777-3788; 10.1021/acscatal.4c06226
• Strong, Christian S. and Chen, Peng-Jui, el al. (2025) Enantioselective Michael Spirocyclization of Palladium Enolates; 10.26434/chemrxiv-2025-59lfh
• Kazemi, Amir and Karbalaee Hosseini, Akram, el al. (2025) Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights; Journal of CO2 Utilization; Vol. 93; 103035; 10.1016/j.jcou.2025.103035
• Gupta, Sumit and Mukherjee, Debarati, el al. (2025) Tuning Electrochemical CO₂ Reduction through Variation in Composition of the Cu–Pd Bimetallic Catalyst: Experimental and Theoretical Investigations; The Journal of Physical Chemistry Letters; Vol. 16; No. 8; 1894-1898; 10.1021/acs.jpclett.4c03408
• Kwon, Soonho and Prakash, Prabhat, el al. (2025) Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet; Journal of the American Chemical Society; Vol. 147; No. 8; 6583–6593; 10.1021/jacs.4c15103
• Du, Wan and Fan, Xue, el al. (2025) Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys; Acta Materialia; Vol. 285; 120712; 10.1016/j.actamat.2025.120712
• Riasati, Aarya D. and Das, Tridip, el al. (2025) Evidence for near-superionic conductivity in the Li3BS3 electrolyte and insights on the lithium orthothioborate transport mechanisms; Physical Chemistry Chemical Physics; Vol. 27; No. 11; 5527-5530; 10.1039/d4cp03771e
• Kim, Haesol and Kim, Minho M., el al. (2025) Cation Effect on the Electrochemical Platinum Dissolution; Journal of the American Chemical Society; Vol. 147; No. 5; 4667–4674; 10.1021/jacs.4c17833
• Nag, Abhijit and Butt, Abdul Mannan, el al. (2025) Polymorphism of [Cu15(PhCH2CH2S)13(PPh3)6][BF4]2 and Double-Helical Assembly of [Cu18H(PhCH2CH2S)14(PPh3)6Cl3]: Origin of Two Chiral Nanoclusters with Triple-Helical Core from Intermediates; ACS Materials Letters; Vol. 7; No. 2; 442-449; 10.1021/acsmaterialslett.4c02148
• Kazemi, Amir and Pordsari, Mahyar Ashourzadeh, el al. (2025) Environmentally friendly synthesis and morphology engineering of mixed-metal MOF for outstanding CO₂ capture efficiency; Chemical Engineering Journal; Vol. 505; 158951; 10.1016/j.cej.2024.158951
• Zhang, Tiantong and Nian, Yao, el al. (2025) Mechanistic insights into the evolution of Cu active center in acetylene hydrochlorination; Journal of Catalysis; Vol. 442; 115926; 10.1016/j.jcat.2024.115926
• Musgrave, Charles B., III and Su, Jianjun, el al. (2025) Molecular Strain Accelerates Electron Transfer for Enhanced Oxygen Reduction; Journal of the American Chemical Society; Vol. 147; No. 4; 3786–3795; 10.1021/jacs.4c16637
• Aryanfar, Asghar and Tayyar, Ali, el al. (2025) Controlling the roughening of growing electrochemical interfaces using temperature gradients; Physical Review E; Vol. 111; No. 1; 015505; 10.1103/physreve.111.015505
• Zhou, Xiangyi and Tamtaji, Mohsen, el al. (2025) Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT Screening; ACS Applied Materials and Interfaces; Vol. 17; No. 3; 4854-4864; 10.1021/acsami.4c17726
• Shen, Yidi and Samwer, Konrad, el al. (2025) Phase formation and phase stability for the homogenous and heterogeneous amorphous metals versus the crystalline phase; Proceedings of the National Academy of Sciences; Vol. 122; No. 4; e2404489122; 10.1073/pnas.2404489122
• Torabi, Elahe and Kazemi, Amir, el al. (2025) Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study; Heliyon; Vol. 11; No. 1; e41261; 10.1016/j.heliyon.2024.e41261
• Yang, Moon Young and Kim, Soo-Kyung, el al. (2025) Metabotropic GABAB Receptor Activation Induced by G Protein Coupling; Journal of the American Chemical Society; Vol. 147; No. 2; 1911 - 1919; 10.1021/jacs.4c14672
• Zhang, Jiahao and Fu, Xianbiao, el al. (2025) Tantalum-stabilized ruthenium oxide electrocatalysts for industrial water electrolysis; Science; Vol. 387; No. 6729; 48-55; 10.1126/science.ado9938
• Cheng, Yujie and Shen, Yidi, el al. (2025) Energy dissipation mechanism of G-phase and L-phase metallic glass nanofilms subjected to high-velocity nano-ballistic impact; Extreme Mechanics Letters; Vol. 74; 102280; 10.1016/j.eml.2024.102280
• Nag, Abhijit and Butt, Abdul Mannan, el al. (2025) An atomically precise alloy AgCu cuboid nanocluster with a cubic core: gram scale synthesis, total structure, electronic structure, and catalytic performance; Materials Horizons; 10.1039/d4mh01324g
• Shankar, Sadasivan and Sumpter, Bobby G., el al. (2024) In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design; IEEE Nanotechnology Magazine; Vol. 18; No. 6; 21 - 32; 10.1109/mnano.2024.3475890
• Grayson, Robert W. and Giapis, Konstantinos P., el al. (2024) Methanol Formation in Hyperthermal Oxygen Collisions with Methane Clathrate Ice; Journal of Physical Chemistry A; Vol. 128; No. 47; 10250-10258; PMCID PMC11613570; 10.1021/acs.jpca.4c06078
• Xin, Yinger and Musgrave, Charles B., el al. (2024) Subtle Modifications in Interface Configurations of Iron/Cobalt Phthalocyanine‐based Electrocatalysts Determine Molecular CO₂ Reduction Activities; Angewandte Chemie International Edition; e202420286; 10.1002/anie.202420286
• Yu, Jiaqi and Musgrave, Charles Bruce, el al. (2024) Ruthenium-Substituted Polyoxoanion Serves as Redox Shuttle and Intermediate Stabilizer in Selective Electrooxidation of Ethylene to Ethylene Glycol; Journal of the American Chemical Society; Vol. 146; No. 47; 32660–32669; 10.1021/jacs.4c11891
• Yang, Moon Young and Duy Mac, Khuong, el al. (2024) Agonist activation to open the Gα subunit of the GPCR–G protein precoupled complex defines functional agonist activation of TAS2R5; Proceedings of the National Academy of Sciences; Vol. 121; No. 48; e2409987121; 10.1073/pnas.2409987121
• Tian, Bailin and Wang, Fangyuan, el al. (2024) Parameterization and quantification of two key operando physio-chemical descriptors for water-assisted electro-catalytic organic oxidation; Nature Communications; Vol. 15; No. 1; 10145; 10.1038/s41467-024-54318-7
• O'Mari, Omar and Yang, Moon Young, el al. (2024) How Rigid Are Anthranilamide Molecular Electrets?; Journal of Physical Chemistry B; 10.1021/acs.jpcb.4c04103
• Aryanfar, Asghar and Elias, Fadi, el al. (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
• Huai, Liyuan and Zhang, Jian, el al. (2024) The Reaction Mechanism and Rates at Ru Single-Atom Catalysts for Hydrogenation of Biomass BHMF to Produce BHMTHF for Renewable Polymers; Journal of the American Chemical Society; 10.1021/jacs.4c11551
• Palfey, William R. and Hwang, Son-Jong, el al. (2024) The spectroscopy of hydride in single crystals of SrTiO₃ perovskite; Physical Chemistry Chemical Physics; Vol. 26; No. 39; 25439-25451; 10.1039/d4cp02852j
• Yang, Xuyu and Lee, Joo-Youn, el al. (2024) Experimental Validation of the Neurotrophic Factor-α1 Binding Site on the Serotonin Receptor 1E (HTR1E) Responsible for β-Arrestin Activation and Subsequent Neuroprotection; ACS Omega; Vol. 9; No. 39; 40749–40758; 10.1021/acsomega.4c05367
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• 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, el al. (2021) Hedgehog proteins create a dynamic cholesterol interface; PLoS ONE; Vol. 16; No. 2; Art. No. e0246814; 10.1371/journal.pone.0246814
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• 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) 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
• Shevade, Abhijit V. and Homer, Margie L., el al. (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
• 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
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• 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) 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) 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
• Choi, Kyung Min and Jeong, Hyung Mo, el al. (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) 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
• 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) 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) 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) 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) 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) 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) 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) 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) 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) 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
• Anz, Samir J. and Margolese, David I., el al. (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) 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) 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) 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
• Malinska, Maura and Kim, Soo-Kyung, el al. (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) 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
• 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) 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) 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) 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) 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
• 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
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• 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
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• 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
• Goddard, William A., III and Buttrey, Douglas J., el al. (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
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• 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
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• 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
• Zhang, Qing and Çağin, Tahir, el al. (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
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• 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., el al. (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
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• Heifets, E. and Eglitis, R. I., el al. (2003) Calculations of Perovskite Polar Surface Structures; ISBN 0-7354-0146-2; Fundamental Physics of Ferroelectrics 2003; 210-219; 10.1063/1.1609956
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• Jang, Seung Soon and Çağin, Tahir, el al. (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
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• Li, Youyong and Goddard, William A., III, el al. (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, el al. (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
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• 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
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• Keire, David A. and Jang, Yun Hee, el al. (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
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• Tang, Yi and Ghirlanda, Giovanna, el al. (2001) Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine; Biochemistry; Vol. 40; No. 9; 2790-2796; 10.1021/bi0022588
• Strachan, Alejandro and Çağin, Tahir, el al. (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
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• Jang, Yun Hee and Sowers, Lawrence C., el al. (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
• Cuitiño, A. M. and Stainier, L., el al. (2001) A Multiscale Approach for Modeling Crystalline Solids
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• 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
• Hua, Xinlei and Çağin, Tahir, el al. (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
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• La Francois, Christopher J. and Jang, Yun Hee, el al. (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
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• 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
• Zhou, Yanhua and Jiang, Shaoyi, el al. (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
• Park, Changmoon and Carlson, Matt J., el al. (2000) Solvent Effects on the Secondary Structures of Proteins; Journal of Physical Chemistry A; Vol. 104; No. 11; 2498-2503; 10.1021/jp9911189
• Chakraborty, Debashis and Muller, Richard P., el al. (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, el al. (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
• Kua, Jeremy and Faglioni, Francesco, el al. (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., el al. (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
• 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
• Strachan, Alejandro and Çağin, Tahir, el al. (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
• Claypool, Christopher L. and Faglioni, Francesco, el al. (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
• Che, Jianwei and Çağin, Tahir, el al. (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
• Çağin, Tahir and Che, Jianwei, el al. (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
• Claypool, Christopher L. and Faglioni, Francesco, el al. (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., el al. (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, el al. (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., el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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., el al. (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, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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
• Claypool, Christopher L. and Faglioni, Francesco, el al. (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
• Faglioni, Francesco and Claypool, Christopher L., el al. (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
• Hua, Xinlei and Chen, Xiaojie, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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, el al. (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., el al. (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, el al. (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, el al. (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, el al. (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., el al. (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., el al. (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, el al. (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, el al. (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., el al. (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., el al. (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., el al. (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., el al. (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, el al. (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., el al. (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, el al. (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., el al. (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
• Kiang, Ching-Hwa and Goddard, William A., III, el al. (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 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
• Perry, Jason K. and Ohanessian, Gilles, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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, el al. (1991) Prediction of fullerene packing in C_(60) and C_(70) crystals; Nature; Vol. 351; No. 6326; 464-467; 10.1038/351464a0
• Coley, Terry R. and Goddard, William A., III, el al. (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
• Youngquist, M. G. and Driscoll, R. J., el al. (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
• Mayo, Stephen L. and Olafson, Barry D., el al. (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, el al. (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, el al. (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., el al. (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., el al. (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, el al. (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, el al. (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, el al. (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., el al. (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, el al. (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., el al. (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, el al. (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, el al. (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, 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, el al. (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, A. and Goddard, W. A., III, el al. (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, el al. (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, el al. (1981) Oxidation of silicon surfaces; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 498-501; 10.1116/1.571046
• Swarts, C. A. and Goddard, W. A., III, el al. (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
• 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
• 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
• 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 Goddard, W. A., III, el al. (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
• Swarts, C. A. and Barton, J. J., el al. (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
• Barton, John J. and Swarts, Coenraad A., el al. (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, el al. (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, el al. (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., el al. (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., el al. (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, el al. (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., el al. (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., el al. (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, el al. (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, el al. (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., el al. (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., el al. (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., el al. (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., el al. (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., el al. (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, el al. (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, el al. (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., el al. (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., el al. (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., el al. (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