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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
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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
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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) 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) 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) 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) 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
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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
An, Qi and Mcdonald, Molly, el al. (2021) Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis ; ACS Nano; Vol. 15; No. 1; 1675-1684; 10.1021/acsnano.0c09346
Goddard, William A., III (2021) Thermoelectrics ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1183-1186; 10.1007/978-3-030-18778-1_58
Goddard, William A., III (2021) Polymers: Dendrimers-Network-Electrolye-NLO ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1283-1295; 10.1007/978-3-030-18778-1_67
Goddard, William A., III (2021) Mechanisms for Heterogeneous Catalysis ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1235-1248; 10.1007/978-3-030-18778-1_63
Goddard, William A., III (2021) 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) 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) 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) DNA-RNA ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1325-1330; 10.1007/978-3-030-18778-1_69
Goddard, William A., III (2021) 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) 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) 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) 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) 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) 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) 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) Nanotechnology ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1127-1140; 10.1007/978-3-030-18778-1_52
Goddard, William A., III (2021) 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) 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) 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) 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
Malinska, Maura and Kim, Soo-Kyung, el al. (2021) Structural Variation and Odorant Binding for Olfactory Receptors Selected from the Six Major Subclasses of the OR Phylogenetic Tree ; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 855-925; 10.1007/978-3-030-18778-1_37
Aryanfar, Asghar and Ghamlouche, Yara, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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, el al. (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
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
Gaffney, Anne M. and An, Qi, el al. (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., el al. (2020) Preface to "Advances in Heterogeneous Catalysis and Electrocatalysis Including New Insights from Surface Science and Quantum Mechanics, Published in Honor of Professor Robert K. Grasselli, Irsee VIII Symposium Kloster Irsee, Germany 23-26 May 2019 (Irsee VIII)" ; Topics in Catalysis; Vol. 63; No. 19-20; 1645-1646; 10.1007/s11244-020-01399-5
Cusumano, Alexander Q. and Goddard, William A., III, el al. (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, el al. (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, el al. (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
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Ilyin, Daniil V. and Goddard, William A., III, el al. (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
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Goddard, William Andrew (2020) Multiscale simulations of polymer and ionic liquid electrolytes in Li batteries
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) Mechanisms for selective activation of C2, C3, and C4 alkanes, suggestions for improvements
Li, Guodong and An, Qi, el al. (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
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Naserifar, Saber and Goddard, William A., III (2019) Anomalies in Supercooled Water at ~230 K Arise from a 1D Polymer to 2D Network Topological Transformation ; Journal of Physical Chemistry Letters; Vol. 10; No. 20; 6267-6273; 10.1021/acs.jpclett.9b02443
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Naserifar, Saber and Goddard, William A., III (2019) Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 41; 20257-20258; PMCID PMC6789962; 10.1073/pnas.1913076116
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Kiang, Ching-Hwa and Goddard, William A., III, el al. (1996) Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam ; Journal of Physical Chemistry; Vol. 100; No. 9; 3749-3752; 10.1021/jp952636w
Dasgupta, Siddharth and Yamasaki, Terumasa, el al. (1996) The Hessian biased singular value decomposition method for optimization and analysis of force fields ; Journal of Chemical Physics; Vol. 104; No. 8; 2898-2920; 10.1063/1.471112
Chen, Xiaojie and Hua, Xinlei, el al. (1996) Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets ; Physical Review B; Vol. 53; No. 3; 1377-1387; 10.1103/PhysRevB.53.1377
Evans, John Spencer and Chan, Sunney I., el al. (1995) Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling ; Protein Science; Vol. 4; No. 10; 2019-2031; PMCID PMC2142998; 10.1002/pro.5560041007
Kiang, Ching-Hwa and Goddard, William A., III (1995) Polarization Effects in the AgBr Interaction Potential ; Journal of Physical Chemistry; Vol. 99; No. 39; 14334-14339; 10.1021/j100039a021
Perry, J. W. and Marder, S. R., el al. (1995) Hyperpolarizabilities of Push—Pull Polyenes Molecular Orbital and Valence-Bond Charge-Transfer Models ; ISBN 9780841232631; Polymers for Second-Order Nonlinear Optics; 45-56; 10.1021/bk-1995-0601.ch003
Chen, Xiaojie and Mintz, Abner, el al. (1995) First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory ; Journal of Vacuum Science and Technology B; Vol. 13; No. 4; 1715-1727; 10.1116/1.587883
Dasgupta, Siddharth and Tang, Yongchun, el al. (1995) Stabilizing the Boat Conformation of Cyclohexane Rings ; Journal of the American Chemical Society; Vol. 117; No. 24; 6532-6534; 10.1021/ja00129a017
Park, Changmoon and Campbell, Judy L., el al. (1995) Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA ; Journal of the American Chemical Society; Vol. 117; No. 23; 6287-6291; 10.1021/ja00128a017
Evans, John Spencer and Mathiowetz, Alan M., el al. (1995) De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology ; Protein Science; Vol. 4; No. 6; 1203-1216; PMCID PMC2143148; 10.1002/pro.5560040618
Mathiowetz, Alan M. and Goddard, William A., III (1995) Building proteins from C_α coordinates using the dihedral probability grid Monte Carlo method ; Protein Science; Vol. 4; No. 6; 1217-1232; PMCID PMC2143137; 10.1002/pro.5560040619
Bierwagen, Erik P. and Coley, Terry R., el al. (1995) Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions ; ISBN 9780841231665; Parallel Computing in Computational Chemistry; 84-96; 10.1021/bk-1995-0592.ch007
Guo, Yuejin and Goddard, William A., III (1995) Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio) ; Chemical Physics Letters; Vol. 237; No. 1-2; 72-76; 10.1016/0009-2614(95)00267-8
Haynes, Chris L. and Armentrout, P. B., el al. (1995) Experimental and Theoretical Studies of Co(CH_4)_x^+ with x = 1-4 ; Journal of Physical Chemistry; Vol. 99; No. 17; 6340-6346; 10.1021/j100017a013
Goddard, William A., III and Lu, Daqi, el al. (1995) Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials ; ISBN 9780841231603; Computer-Aided Molecular Design; 341-358; 10.1021/bk-1995-0589.ch025
McClurg, Richard B. and Flagan, Richard C., el al. (1995) Free energy and surface tension of arbitrarily large Mackay icosahedral clusters ; Journal of Chemical Physics; Vol. 102; No. 8; 3322-3330; 10.1063/1.469204
Langlois, Jean-Marc and Yamasaki, Terumasa, el al. (1994) Rule-Based Trial Wave Functions for Generalized Valence Bond Theory ; Journal of Physical Chemistry; Vol. 98; No. 51; 13498-13505; 10.1021/j100102a012
Demiralp, Ersan and Goddard, William A., III (1994) Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) ; Journal of Physical Chemistry; Vol. 98; No. 39; 9781-9785; 10.1021/j100090a011
Murphy, Robert B. and Friesner, Richard A., el al. (1994) Pseudospectral contracted configuration interaction from a generalized valence bond reference ; Journal of Chemical Physics; Vol. 101; No. 4; 2986-2994; 10.1063/1.467611
Kiang, Ching-Hwa and Goddard, William A., III, el al. (1994) Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters ; Journal of Physical Chemistry; Vol. 98; No. 26; 6612-6618; 10.1021/j100077a030
Perry, Jason K. and Goddard, William A., III (1994) Trends in Sc^+-Alkyl Bond Strengths ; Journal of the American Chemical Society; Vol. 116; No. 11; 5013-5014; 10.1021/ja00090a067
Perry, Jason K. and Ohanessian, Gilles, el al. (1994) Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions ; Organometallics; Vol. 13; No. 5; 1870-1877; 10.1021/om00017a050
Plaxco, Kevin W. and Goddard, William A. (1994) Contributions of the Thymine Methyl Group to the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative Free Energies of Solvation of Thymine and Uracil ; Biochemistry; Vol. 33; No. 10; 3050-3054; 10.1021/bi00176a038
Bierwagen, Erik P. and Bercaw, John E., el al. (1994) Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control ; Journal of the American Chemical Society; Vol. 116; No. 4; 1481-1489; 10.1021/ja00083a037
Tahir-Kheli, Jamil and Goddard, William A., III (1993) Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 21; 9959-9962; PMCID PMC47692; 10.1073/pnas.90.21.9959
Park, Changmoon and Campbell, Judith L., el al. (1993) Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 11; 4892-4896; PMCID PMC46619; 10.1073/pnas.90.11.4892
Li, Mo and Goddard, William A., III (1993) Phenomenological many‐body potentials from the interstitial electron model. I. Dynamic properties of metals ; Journal of Chemical Physics; Vol. 98; No. 10; 7995-8003; 10.1063/1.464553
Rodham, David A. and Suzuki, Sakae, el al. (1993) Hydrogen bonding in the benzene–ammonia dimer ; Nature; Vol. 632; No. 6422; 735-737; 10.1038/362735a0
Chen, Guanhua and Goddard, William A., III (1993) Mechanism of superconductivity in K_3C_(60) ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 4; 1350-1353; PMCID PMC45870; 10.1073/pnas.90.4.1350
Ding, H.-Q. and Goddard, W. A., III (1993) Spin and charge dynamics in a one-dimensional two-band Hubbard model ; Physical Review B; Vol. 47; No. 2; 1149-1152; 10.1103/PhysRevB.47.1149
Karasawa, Naoki and Goddard, William A., III (1992) Force fields, structures, and properties of poly(vinylidene fluoride) crystals ; Macromolecules; Vol. 25; No. 26; 7268-7281; 10.1021/ma00052a031
Park, Changmoon and Campbell, Judith L., el al. (1992) Protein stitchery: Design of a protein for selective binding to a specific DNA sequence ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 89; No. 19; 9094-9096; PMCID PMC50071; 10.1073/pnas.89.19.9094
Suzuki, Sakae and Green, Peter G., el al. (1992) Benzene Forms Hydrogen Bonds with Water ; Science; Vol. 257; No. 5072; 942-944; 10.1126/science.257.5072.942
Irikura, Karl K. and Goddard, W. A., III, el al. (1992) Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, F, Cl, Br, I, SiH_3) ; Journal of the American Chemical Society; Vol. 114; No. 1; 48-51; 10.1021/ja00027a006
Musgrave, Charles B. and Perry, Jason K., el al. (1991) Theoretical studies of a hydrogen abstraction tool for nanotechnology ; Nanotechnology; Vol. 2; No. 4; 187-195; 10.1088/0957-4484/2/4/004
Guo, Yuejin and Karasawa, Naoki, el al. (1991) Prediction of fullerene packing in C_(60) and C_(70) crystals ; Nature; Vol. 351; No. 6326; 464-467; 10.1038/351464a0
Coley, Terry R. and Goddard, William A., III, el al. (1991) Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides ; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 470-474; 10.1116/1.585591
Youngquist, M. G. and Driscoll, R. J., el al. (1991) Scanning tunneling microscopy of DNA: Atom-resolved imaging, general observations and possible contrast mechanism ; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 1304-1308; 10.1116/1.585226
Mayo, Stephen L. and Olafson, Barry D., el al. (1990) DREIDING: A generic force field for molecular simulations ; Journal of Physical Chemistry; Vol. 94; No. 26; 8897-8909; 10.1021/j100389a010
Ohanessian, Gilles and Goddard, William A., III (1990) Valence-Bond Concepts in Transition Metals: Metal Hydride
Diatomic Cations ; Accounts of Chemical Research; Vol. 23; No. 11; 386-392; 10.1021/ar00179a007
Shin, Seung Koo and Goddard, William A., III, el al. (1990) Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes ; Journal of Chemical Physics; Vol. 93; No. 7; 4986-4993; 10.1063/1.458636
Shin, Seung Koo and Goddard, William A., III, el al. (1990) Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes ; Journal of Physical Chemistry; Vol. 94; No. 18; 6963-6969; 10.1021/j100381a010
Tomalia, Donald A. and Naylor, Adel M., el al. (1990) Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter ; Angewandte Chemie International Edition in English; Vol. 29; No. 2; 138-175; 10.1002/anie.199001381
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., el al. (1989) Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 24; 9841-9845; PMCID PMC298598
Dasgupta, Siddharth and Goddard, William A., III (1989) Hessian-biased force fields from combining theory and experiment ; Journal of Chemical Physics; Vol. 90; No. 12; 7207-7215; 10.1063/1.456250
Chen, Guanhua and Langolis, Jean-Marc, el al. (1989) Superconducting Properties of Copper Oxide High-Temperature Superconductors ; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 10; 3447-3451; PMCID PMC287153; 10.1073/pnas.86.10.3447
Naylor, Adel M. and Goddard, William A., III (1989) Application of Simulation and Theory to Biocatalysis and Biomimetics ; ISBN 9780841216112; Biocatalysis and Biomimetics; 65-87; 10.1021/bk-1989-0392.ch006
Chen, Guanhua and Langlois, Jean Marc, el al. (1989) Response: Magnon-Exchange Pairing and Superconductivity ; Science; Vol. 243; No. 4890; 547-548; 10.1126/science.243.4890.547-a
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, el al. (1988) Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials ; Science; Vol. 239; No. 4842; 896-899; 10.1126/science.239.4842.896
Goddard, W. A., III and Carter, E. A., el al. (1987) Chemisorbed Intermediates on Metal and Semiconductor Surfaces ; Abstracts of Papers of the American Chemical Society; Vol. 194; PHYS 85
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
Peters, Janice L. and Chang, Roger, el al. (1986) Theoretical Calculations of Silicon (100) Surface Reconstruction ; Abstracts of Papers of the American Chemical Society; Vol. 192; PHYS 101
Hanratty, M. A. and Carter, E. A., el al. (1986) Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy ; Chemical Physics Letters; Vol. 123; No. 4; 239-242; 10.1016/0009-2614(86)80064-1
Goddard, William A., III (1986) Nature of the Chemical Bond
McAdon, Mark H. and Goddard, William A., III (1985) New concepts of metallic bonding based on valence-bond ideas ; Physical Review Letters; Vol. 55; No. 23; 2563-2566; 10.1103/PhysRevLett.55.2563
Allison, Janet N. and Goddard, William A., III (1985) Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene ; ISBN 9780841209152; Solid State Chemistry in Catalysis; 23-36; 10.1021/bk-1985-0279.ch002
McNesby, James R. and Goddard, William A. (1985) Experiment and Theory ; Science; Vol. 228; No. 4696; 130-130; 10.1126/science.228.4696.130-b
Goddard, William A., III (1985) Theoretical Chemistry Comes Alive: Full Partner with Experiment ; Science; Vol. 227; No. 4689; 917-923; 10.1126/science.227.4689.917
Redondo, Antonio and Zeiri, Yehuda, el al. (1984) Classical stochastic diffusion theory for thermal desorption from solid surfaces ; Journal of Vacuum Science and Technology B; Vol. 2; No. 3; 550-560; 10.1116/1.582837
Redondo, Antonio and Goddard, William A., III, el al. (1982) Mott insulator model of the Si(111)–(2×1) surface ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 649-654; 10.1116/1.571806
Redondo, Antonio and Goddard, William A., III (1982) Electronic correlation and the Si(100) surface: Buckling versus nonbuckling ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 344-345; 10.1116/1.571778
Redondo, Antonio and Goddard, William A., III, el al. (1982) Summary Abstract: Mott insulator model of the Si(111)-(2×1) surface ; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 328-329; 10.1116/1.571772
Redondo, A. and Goddard, W. A., III, el al. (1981) Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters ; Physical Review B; Vol. 24; No. 10; 6135-6138; 10.1103/PhysRevB.24.6135
Redondo, A. and Goddard, W. A., III, el al. (1981) Oxidation of silicon surfaces ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 498-501; 10.1116/1.571046
Swarts, C. A. and Goddard, W. A., III, el al. (1981) Geometry of the abrupt (110) Ge/GaAs interface ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 551-555; 10.1116/1.571124
Swarts, C. A. and Goddard, W. A., III, el al. (1981) Core to surface excitations on GaAs(110) ; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 360-366; 10.1116/1.571064
Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations ; Chemical Physics; Vol. 53; No. 3; 251-263; 10.1016/0301-0104(80)85116-0
Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations ; Chemical Physics; Vol. 53; No. 3; 265-277; 10.1016/0301-0104(80)85117-2
Bair, Raymond A. and Goddard, William A., III (1980) Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl_2 ; Physical Review B; Vol. 22; No. 6; 2767-2776; 10.1103/PhysRevB.22.2767
Swarts, C. A. and Goddard, W. A., III, el al. (1980) Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds ; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 982-986; 10.1116/1.570652
Swarts, C. A. and Barton, J. J., el al. (1980) Chemisorption of Al and Ga on the GaAs (110) surface ; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 869-873; 10.1116/1.570607
Barton, John J. and Swarts, Coenraad A., el al. (1980) Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory ; Journal of Vacuum Science and Technology; Vol. 17; No. 1; 164-168; 10.1116/1.570462
Goddard, William A., III and McGill, T. C. (1979) Study of surfaces and interfaces using quantum chemistry techniques ; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1308-1317; 10.1116/1.570148
Barton, John J. and Goddard, William A., III, el al. (1979) Reconstruction and oxidation of the GaAs(110) surface ; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1178-1185; 10.1116/1.570186
Upton, Thomas H. and Goddard, William A., III, el al. (1979) Theoretical studies of nickel clusters and chemisorption of hydrogen ; Journal of Vacuum Science and Technology; Vol. 16; No. 2; 531-536; 10.1116/1.570031
Goddard, William A., III and Olafson, Barry D. (1979) Theoretical Studies of the Bonding of O₂ to Hemoglobin; Implications for Cooperativity ; ISBN 978-0-12-164380-5; Biochemical and Clinical Aspects of Oxygen; 87-123; 10.1016/B978-0-121-64380-5.X5001-4
Goddard, William A., III and Harding, Lawrence B. (1979) Singlet molecular oxygen chemistry and implications for flavin-cofactor hydroxylations ; ISBN 978-0-12-164380-5; Biochemical and Clinical Aspects of Oxygen; 513-555; 10.1016/b978-0-12-164380-5.50035-9
Harding, Lawrence B. and Goddard, William A., III (1978) Mechanisms of gas-phase and liquid-phase ozonolysis ; Journal of the American Chemical Society; Vol. 100; No. 23; 7180-7188; 10.1021/ja00491a010
Goddard, William A., III and Harding, Lawrence B. (1978) The Description of Chemical Bonding From AB Initio Calculations ; Annual Review of Physical Chemistry; Vol. 29; 363-396; 10.1146/annurev.pc.29.100178.002051
Bair, Raymond A. and Goddard, William A., III (1978) Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin ; Journal of the American Chemical Society; Vol. 100; No. 18; 5669-5676; 10.1021/ja00486a015
Goddard, William A., III and Barton, John J., el al. (1978) Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation ; Journal of Vacuum Science and Technology; Vol. 15; No. 4; 1274-1286; 10.1116/1.569753
Harding, Lawrence B. and Goddard, William A., III (1978) Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions ; Tetrahedron Letters; Vol. 19; No. 8; 747-750; 10.1016/s0040-4039(01)85384-3
Harding, Lawrence B. and Goddard, William A., III (1977) Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies ; Journal of the American Chemical Society; Vol. 99; No. 13; 4520-4523; 10.1021/ja00455a061
Bair, Raymond A. and Goddard, William A., III (1977) Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin ; Journal of the American Chemical Society; Vol. 99; No. 10; 3505-3507; 10.1021/ja00452a055
Olafson, Barry D. and Goddard, William A., III (1977) Molecular Description of Dioxygen Bonding in Hemoglobin ; Proceedings of the National Academy of Sciences; Vol. 74; No. 4; 1315-1319; PMCID PMC430737; 10.1073/pnas.74.4.1315
Harding, Lawrence B. and Goddard, William A., III (1977) Ab initio theoretical studies of the Rydberg states of formaldehyde ; Journal of the American Chemical Society; Vol. 9; No. 3; 677-683; 10.1021/ja00445a003
Goddard, William A., III and Walch, Stephen P., el al. (1977) Methanation of CO over Ni catalyst: A theoretical study ; Journal of Vacuum Science and Technology; Vol. 14; No. 1; 416-418; 10.1116/1.569246
Wadt, W. R. and Goddard, W. A., III, el al. (1976) The electronic structure of pyrazine. Configuration
interaction calculations using an extended basis ; Journal of Chemical Physics; Vol. 65; No. 1; 438-445; 10.1063/1.432786
Staley, Ralph H. and Harding, Lawrence B., el al. (1975) Triplet states of the amide group. Trapped electron spectra of formamide and related molecules ; Chemical Physics Letters; Vol. 36; No. 5; 589-593; 10.1016/0009-2614(75)85345-0
Moss, B. J. and Bobrowicz, F. W., el al. (1975) The generalized valence bond description of O2 ; Journal of Chemical Physics; Vol. 63; No. 11; 4632-4639; 10.1063/1.431248
Levin, George and Goddard, William A., III (1975) Spatially projected generalized valence bond description of the π-states of allyl radical ; Theoretica Chimica Acta; Vol. 37; No. 4; 253-267; 10.1007/bf01028395
Guberman, Steven L. and Goddard, William A., III (1975) Nature of the excited states of He_2 ; Physical Review A; Vol. 12; No. 4; 1203-1221; 10.1103/PhysRevA.12.1203
Winter, N. W. and Goddard, W. A., III, el al. (1975) Configuration interaction studies of the excited states of water ; Journal of Chemical Physics; Vol. 62; No. 11; 4325-4331; 10.1063/1.431002
Goddard, William A., III and Olafson, Barry D. (1975) Ozone model for bonding of an O₂ to heme in oxyhemoglobin ; Proceedings of the National Academy of Sciences; Vol. 72; No. 6; 2335-2339; PMCID PMC432752; 10.1073/pnas.72.6.2335
Winter, Nicholas W. and Goddard, William A., III, el al. (1975) Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical ; Chemical Physics Letters; Vol. 33; No. 1; 25-29; 10.1016/0009-2614(75)85445-5
Melius, C. F. and Goddard, W. A., III (1974) Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+ ; Physical Review A; Vol. 10; No. 5; 1541-1558; 10.1103/PhysRevA.10.1541
Melius, C. F. and Goddard, W. A., III (1974) Ab initio effective potentials for use in molecular quantum mechanics ; Physical Review A; Vol. 10; No. 5; 1528-1540; 10.1103/PhysRevA.10.1528
Cartwright, David C. and Hunt, W. J., el al. (1973) Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O2 ; Physical Review A; Vol. 8; No. 5; 2436-2448; 10.1103/PhysRevA.8.2436
Bender, Charles F. and Dunning, Thom. H., Jr., el al. (1972) Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene ; Chemical Physics Letters; Vol. 15; No. 2; 171-178; 10.1016/0009-2614(72)80143-X
Hunt, W. J. and Hay, P. J., el al. (1972) Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H_3, BH, H_(2)O, C_(2)H_6, and O_2 ; Journal of Chemical Physics; Vol. 57; No. 2; 738-748; 10.1063/1.1678308
Hay, P. J. and Hunt, W. J., el al. (1972) Theoretical investigations of the trimethylene biradical ; Journal of the American Chemical Society; Vol. 94; No. 2; 638-640; 10.1021/ja00757a057
Goddard, William A., III and Ladner, Robert C. (1971) Generalized orbital description of the reactions of small molecules ; Journal of the American Chemical Society; Vol. 93; No. 25; 6750-6756; 10.1021/ja00754a006
Goddard, W. A., III and Huestis, D. L., el al. (1971) Group theoretical selection rules for electron-impact spectroscopy ; Chemical Physics Letters; Vol. 11; No. 3; 329-333; 10.1016/0009-2614(71)80499-2
Hay, P. Jeffrey and Goddard, W. A., III (1971) The effect of symmetry restrictions upon the hyperfine properties ; Chemical Physics Letters; Vol. 9; No. 4; 356-361; 10.1016/0009-2614(71)80242-7
Goddard, William A., III and O'Keefe, Patricia M. (1971) The Use of the GI Method in Band Calculations on Solids ; 10.1007/978-1-4684-1890-3_45
Goddard, William A., III (1970) The orbital phase continuity principle and selection rules for concerted reactions ; Journal of the American Chemical Society; Vol. 92; No. 25; 7520-7521; 10.1021/ja00728a073
Guberman, Steven L. and Goddard, William A., III (1970) Spin-Generalized SCF Wavefunctions for H2O, OH, and O ; Journal of Chemical Physics; Vol. 53; No. 5; 1803-1814; 10.1063/1.1674258
Hunt, William J. and Goddard, William A., III, el al. (1970) The incorporation of quadratic convergence into open-shell self-consistent field equations ; Chemical Physics Letters; Vol. 6; No. 3; 147-151; 10.1016/0009-2614(70)80202-0
Blint, R. J. and Goddard, W. A., III, el al. (1970) A new type of wavefunction for BH ; Chemical Physics Letters; Vol. 5; No. 5; 302-306; 10.1016/0009-2614(70)85147-8
Wilson, C. Woodrow, Jr. and Goddard, William A., III (1970) Exchange kinetic energy, contragradience, and chemical binding ; Chemical Physics Letters; Vol. 5; No. 1; 45-49; 10.1016/0009-2614(70)80126-9
Goddard, William A., III (1970) The symmetric group and the spin generalized SCF method ; International Journal of Quantum Chemistry; Vol. 4; No. S3B; 593-600; 10.1002/qua.560040720
Goddard, William A., III and Dunning, Thom. H., el al. (1969) The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations ; Chemical Physics Letters; Vol. 4; No. 5; 231-234; 10.1016/0009-2614(69)80170-3
Dunning, T. H., Jr. and Hunt, W. J., el al. (1969) The theoretical description of the (ππ*) excited states of ethylene ; Chemical Physics Letters; Vol. 4; No. 3; 147-150; 10.1016/0009-2614(69)80081-3
O'Keefe, Patricia M. and Goddard, William A., III (1969) New approach to energy-band calculations with results for lithium metal ; Physical Review Letters; Vol. 23; No. 6; 300-303; 10.1103/PhysRevLett.23.300
Ladner, Robert C. and Goddard, William A., III (1969) Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method ; Journal of Chemical Physics; Vol. 51; No. 3; 1073-1088; 10.1063/1.1672106
Hunt, W. J. and Dunning, T. H., Jr., el al. (1969) The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions ; Chemical Physics Letters; Vol. 3; No. 8; 606-610; 10.1016/0009-2614(69)85122-5
Wilson, C. Woodrow, Jr. and Goddard, William A., III (1969) Ab Initio Calculations on the H_(2)+D_(2)=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface ; Journal of Chemical Physics; Vol. 51; No. 2; 716-731; 10.1063/1.1672061
Goddard, William A., III (1969) Core polarization and hyperfine structure of the B, C, N, O, and F atoms ; Physical Review; Vol. 182; No. 1; 48-64; 10.1103/PhysRev.182.48
Hunt, William J. and Goddard, William A., III (1969) Excited States of H_2O using improved virtual orbitals ; Chemical Physics Letters; Vol. 3; No. 6; 414-418; 10.1016/0009-2614(69)80154-5
Palke, William E. and Goddard, William A., III (1969) Electronic Structure of LiH According to a Generalization of the Valence-Bond Method ; Journal of Chemical Physics; Vol. 50; No. 10; 4524-3532; 10.1063/1.1670924
O'Keefe, Patricia M. and Goddard, William A., III (1969) Lithium energy-band structure calculations using ab initio pseudopotentials ; Physical Review; Vol. 180; No. 3; 747-749; 10.1103/PhysRev.180.747
Goddard, William A., III and Ladner, Robert C. (1969) The optimum orbitals for the H2 + D⇌H + HD exchange reaction ; International Journal of Quantum Chemistry; Vol. 3; No. S3A; 63-66; 10.1002/qua.560030711
Goddard, William A., III (1968) Magnetic hyperfine structure and core polarization in the excited states of lithium ; Physical Review; Vol. 176; No. 1; 106-114; 10.1103/PhysRev.176.106
Kahn, L. R. and Goddard, W. A., III (1968) A direct test of the validity of the use of pseudopotentials in molecules ; Chemical Physics Letters; Vol. 2; No. 8; 667-670; 10.1016/0009-2614(63)80049-4
Goddard, William A., III (1968) New foundation for the use of pseudopotentials in metals ; Physical Review; Vol. 174; No. 3; 659-662; 10.1103/PhysRev.174.659
Goddard, William A., III (1968) A new type of wave function for Li, Be+, and B++ ; Physical Review; Vol. 169; No. 1; 120-130
Goddard, William A., III (1968) Concerning the stability of the negative ions H- and Li- ; Physical Review; Vol. 172; No. 1; 7-12; 10.1103/PhysRev.172.7
Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions ; Journal of Chemical Physics; Vol. 48; No. 12; 5337-5347; 10.1063/1.1668225
Goddard, William A., III (1968) Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms ; Journal of Chemical Physics; Vol. 48; No. 3; 1008-1017; 10.1063/1.1668754
Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. III. The GF Method ; Journal of Chemical Physics; Vol. 48; No. 1; 450-461; 10.1063/1.1667943
Goddard, William A., III (1967) Improved quantum theory of many-electron systems. II. The basic method ; Physical Review; Vol. 157; No. 1; 81-93; 10.1103/PhysRev.157.81
Goddard, William A., III (1967) Improved quantum theory of many-electron systems. I. Construction of eigenfunctions of Ŝ^2 which satisfy Pauli's principle ; Physical Review; Vol. 157; No. 1; 73-80; 10.1103/PhysRev.157.73
Goddard, William A., III (1967) Magnetic hyperfine structure of lithium ; Physical Review; Vol. 157; No. 1; 93-96; 10.1103/PhysRev.157.93
