Goddard, William

Book Chapter from CaltechAUTHORS

• 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) 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
• Malinska, Maura and Kim, Soo-Kyung, el al. (2021) Structural Variation and Odorant Binding for Olfactory Receptors Selected from the Six Major Subclasses of the OR Phylogenetic Tree; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 855-925; 10.1007/978-3-030-18778-1_37
• Goddard, William A., III (2021) 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) 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) 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) 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
• Anz, Samir J. and Margolese, David I., el al. (2021) Damage-Free Atomic-Scale Etching and Surface Enhancements by Electron-Enhanced Reactions: Results and Simulations; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 603-627; 10.1007/978-3-030-18778-1_26
• Goddard, William A., III (2021) Solvation Methods and Applications; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1109-1115; 10.1007/978-3-030-18778-1_50
• Goddard, William A., III (2021) 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) 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) 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) 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) 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) Surface Science; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1119-1125; 10.1007/978-3-030-18778-1_51
• Goddard, William A., III (2021) DNA-RNA; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1325-1330; 10.1007/978-3-030-18778-1_69
• Choi, Kyung Min and Jeong, Hyung Mo, el al. (2021) Atomic and Molecular Unit Energy Conversion Catalysis of Carbon Dioxides in Value-Added Chemical Fuels; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 743-766; 10.1007/978-3-030-18778-1_33
• Goddard, William A., III (2021) 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) 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) 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) 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) 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) 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) Mechanisms for Heterogeneous Catalysis; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1235-1248; 10.1007/978-3-030-18778-1_63
• Goddard, William A., III (2021) Solar Cells; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1173-1176; 10.1007/978-3-030-18778-1_56
• Goddard, William A., III (2021) Free Energy and Entropy from MD; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1089-1095; 10.1007/978-3-030-18778-1_48
• 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
• Shevade, Abhijit V. and Homer, Margie L., el al. (2021) Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 315-328; 10.1007/978-3-030-18778-1_16
• Goddard, William A., III (2021) GVB Interpretations of Bonding and Reactions; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 993-1032; 10.1007/978-3-030-18778-1_41
• Goddard, William A., III (2021) GPCR and Other Proteins: Predictions of Structures and Ligand Binding; ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; 1297-1324; 10.1007/978-3-030-18778-1_68
• Goddard, William A., III (2021) 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
• Shen, Yidi and An, Qi, el al. (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
• Liu, Kuang and Tiwari, Subodh, el al. (2018) Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials; ISBN 978-1-7281-0176-7; 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA); 41-48; 10.1109/ScalA.2018.00009
• Yu, Ted H. and Merinov, Boris V., el al. (2018) Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells; ISBN 9781119196051; The Chemistry of Membranes Used in Fuel Cells: Degradation and Stabilization; 241-269; 10.1002/9781119196082.ch10
• Dong, Sijia S. and Goddard, William A., III, el al. (2017) Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods; ISBN 9780128133194; G Protein-Coupled Receptors Part A; 173-186; 10.1016/bs.mcb.2017.07.009
• Kelber, Jeffry and Jones, Jessica, el al. (2016) Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces; ISBN 978-1-4673-9719-3; 2016 13th IEEE International Conference on Solid-State and Integrated Circuit Technology (ICSICT); 470-473; 10.1109/ICSICT.2016.7998954
• Kim, Soo-Kyung and Goddard III, William A. (2016) Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands; 10.4018/978-1-5225-0362-0.ch006
• Kanady, Jacob S. and Mendoza-Cortés, José L., el al. (2015) Oxygen-Evolving Complex of Photosystem II: Insights from Computation and Synthetic Models; ISBN 9781439813188; Metalloproteins: Theory, Calculations, and Experiments; 165-203
• Aryanfar, Asghar and Cheng, Tao, el al. (2015) Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role; 10.1557/opl.2015.745
• van Duin, Adri C. T. and Zou, Chenyu, el al. (2013) A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis; ISBN 978-1-84973-451-6; Computational Catalysis; 223-243; 10.1039/9781849734905-00223
• Abrol, Ravinder and Kim, Soo-Kyung, el al. (2013) Conformational Ensemble View of G Protein-Coupled Receptors and the Effect of Mutations and Ligand Binding; ISBN 9780123918611; G Protein Coupled Receptors — Structure; 31-48; 10.1016/B978-0-12-391861-1.00002-2
• Han, Si-ping and Goddard, William A., III (2012) DNA-directed assembly of multicomponent single-walled carbon nanotube devices; ISBN 9781439860168; Handbook of Nanoscience, Engineering, and Technology; 1017-1035; 10.1201/b11930-38
• Jaramillo-Botero, Andres and Tahir-Kheli, Jamil, el al. (2012) Multiscale, multiparadigm modeling for nano systems characterization and design; ISBN 9781439860151; Handbook of Nanoscience, Engineering and Technology; 935-982
• An, Q. and Ravelo, R., el al. (2012) Shock compression and spallation of single crystal tantalum; ISBN 978-0-7354-1006-0; 2011 Shock Compression of Condensed Matter; 1259-1262; 10.1063/1.3686509
• Abrol, Ravinder and Griffith, Adam R., el al. (2012) Structure Prediction of G Protein-Coupled Receptors and Their Ensemble of Functionally Important Conformations; ISBN 978-1-62703-022-9; Membrane Protein Structure and Dynamics: Methods and Protocols; 237-254; 10.1007/978-1-62703-023-6_14
• Abrol, Ravinder and Goddard, William A., III (2011) G Protein-Coupled Receptors: Conformational "Gatekeepers" of Transmembrane Signal Transduction and Diversification; ISBN 978-1-84973-160-7; Extracellular and Intracellular Signaling; 188-229; 10.1039/9781849733434-00188
• Jaramillo-Botero, Andres and Nielsen, Robert, el al. (2011) First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes; ISBN 9783642249679; Multiscale Molecular Methods in Applied Chemistry; 1-42; 10.1007/128_2010_114
• Ojwang', J. G. O. and van Santen, Rutger, el al. (2008) Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH; ISBN 978-0-7354-0574-5; Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering; 23-27; 10.1063/1.2997304
• Tang, Harvey and Rye, Janet, el al. (2007) Quantization of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF Modeling; ISBN 978-1-55899-866-7; Amorphous and Polycrystalline Thin-Film Silicon Science and Technology; 149-154
• Persson, P. and Lundqvist, M. J., el al. (2006) Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals; ISBN 9780819464040; Physical Chemistry of Interfaces and Nanomaterials V; Art. No. 63250P; 10.1117/12.681717
• Oleynik, I. I. and Conroy, M., el al. (2006) Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005; 573-576; 10.1063/1.2263387
• Zhang, L. and Zybin, S. V., el al. (2006) Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005; 585-588; 10.1063/1.2263390
• van Duin, Adri C. T. and Zybin, Sergey V., el al. (2006) Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005; 581-584; 10.1063/1.2263389
• Zhang, Luzheng and Zybin, Sergey V., el al. (2006) Thermal Decomposition of Energetic Materials by ReaxFF Reactive Molecular Dynamics; ISBN 0-7354-0341-4; Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005; 589-592; 10.1063/1.2263391
• 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
• 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
• 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
• Strachan, Alejandro and van Duin, Adri C. T., el al. (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
• Meulbroek, Peter and Cathles, Larry, el al. (2004) HCToolkit/EOS interface: an open source, multi-platform phase equilibria framework for exploring phase behaviour of complex mixtures; 10.1144/GSL.SP.2004.237.01.06
• Heifets, E. and Eglitis, R. I., el al. (2003) Calculations of Perovskite Polar Surface Structures; ISBN 0-7354-0146-2; Fundamental Physics of Ferroelectrics 2003; 210-219; 10.1063/1.1609956
• Goddard, William A., III and Zhang, Qingsong, el al. (2002) The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics; ISBN 0-7354-0079-2; Fundamental physics of ferroelectrics 2002; 45-55; 10.1063/1.1499551
• Zhou, Yanhua and Çağin, Tahir, el al. (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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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 O'Keefe, Patricia M. (1971) The Use of the GI Method in Band Calculations on Solids; 10.1007/978-1-4684-1890-3_45