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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
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) 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) 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) 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) 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) 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) 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
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
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) 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) 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
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) 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) 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) 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) 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) 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 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) 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) 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
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) 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) 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) 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) 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) 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) 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) 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) 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) 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
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
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) 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
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
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
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
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) Atomistic level mechanisms for CO₂ reduction, O₂ reduction, N₂ reduction, O₂ Evolution, and H₂ evolution from quantum mechanics
Goddard, William Andrew (2020) Multiscale simulations of polymer and ionic liquid electrolytes in Li batteries
Goddard, William Andrew (2020) Mechanisms for selective activation of C2, C3, and C4 alkanes, suggestions for improvements
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
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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
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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
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
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
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
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
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
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
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) 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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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
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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
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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
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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
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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
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
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
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
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
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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
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
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
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
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
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
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
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 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, 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
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
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
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
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
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
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
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
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
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 (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) 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, 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
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
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
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, 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
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
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
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, 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
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. 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) 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) Magnetic hyperfine structure of lithium ; Physical Review; Vol. 157; No. 1; 93-96; 10.1103/PhysRev.157.93
