- 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; Springer
International Publishing: Cham; 1049-1053; 10.1007/978-3-030-18778-1_43
- Choi, Kyung Min; 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; Springer International Publishing: Cham; 743-766; 10.1007/978-3-030-18778-1_33
- Goddard, William A., III (2021) Batteries;
ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and
Biochemistry: From Bold Initiatives to the Last Mile; Springer
International Publishing: Cham; 1177-1181; 10.1007/978-3-030-18778-1_57
- 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; Springer International Publishing: Cham; 1153-1161; 10.1007/978-3-030-18778-1_54
- 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; Springer International Publishing: Cham; 1073-1077; 10.1007/978-3-030-18778-1_46
- 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; Springer International
Publishing: Cham; 1063-1072; 10.1007/978-3-030-18778-1_45
- 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; Springer
International Publishing: Cham; 1325-1330; 10.1007/978-3-030-18778-1_69
- Anz, Samir J.; 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; Springer International Publishing: Cham;
603-627; 10.1007/978-3-030-18778-1_26
- 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;
Springer International Publishing: Cham; 1265-1279; 10.1007/978-3-030-18778-1_66
- 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; Springer International Publishing: Cham;
1257-1264; 10.1007/978-3-030-18778-1_65
- 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; Springer International Publishing: Cham;
1055-1062; 10.1007/978-3-030-18778-1_44
- 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;
Springer International Publishing: Cham; 1193-1201; 10.1007/978-3-030-18778-1_60
- 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; Springer International
Publishing: Cham; 1097-1108; 10.1007/978-3-030-18778-1_49
- 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; Springer International
Publishing: Cham; 1079-1087; 10.1007/978-3-030-18778-1_47
- 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; Springer International Publishing: Cham; 1089-1095; 10.1007/978-3-030-18778-1_48
- 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; Springer International Publishing: Cham;
1249-1256; 10.1007/978-3-030-18778-1_64
- 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; Springer
International Publishing: Cham; 1297-1324; 10.1007/978-3-030-18778-1_68
- 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; Springer International Publishing: Cham;
993-1032; 10.1007/978-3-030-18778-1_41
- 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; Springer International Publishing: Cham;
1187-1192; 10.1007/978-3-030-18778-1_59
- 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; Springer International Publishing: Cham; 1163-1171; 10.1007/978-3-030-18778-1_55
- 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; Springer International Publishing: Cham; 1235-1248; 10.1007/978-3-030-18778-1_63
- 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; Springer International Publishing: Cham; 1219-1233; 10.1007/978-3-030-18778-1_62
- Goddard, William A., III (2021) Metals;
ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and
Biochemistry: From Bold Initiatives to the Last Mile; Springer
International Publishing: Cham; 1141-1151; 10.1007/978-3-030-18778-1_53
- 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; Springer International
Publishing: Cham; 1033-1048; 10.1007/978-3-030-18778-1_42
- Goddard, William A., III (2021) Nanotechnology;
ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and
Biochemistry: From Bold Initiatives to the Last Mile; Springer
International Publishing: Cham; 1127-1140; 10.1007/978-3-030-18778-1_52
- 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; Springer International Publishing: Cham;
1283-1295; 10.1007/978-3-030-18778-1_67
- Shevade, Abhijit V.; 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; Springer International Publishing: Cham; 315-328; 10.1007/978-3-030-18778-1_16
- 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; Springer
International Publishing: Cham; 1173-1176; 10.1007/978-3-030-18778-1_56
- 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; Springer International Publishing: Cham; 1109-1115; 10.1007/978-3-030-18778-1_50
- Malinska, Maura; 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; Springer International
Publishing: Cham; 855-925; 10.1007/978-3-030-18778-1_37
- 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; Springer International
Publishing: Cham; 1203-1215; 10.1007/978-3-030-18778-1_61
- 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; Springer
International Publishing: Cham; 1119-1125; 10.1007/978-3-030-18778-1_51
- Goddard, William A., III (2021) Thermoelectrics;
ISBN 978-3-030-18777-4; Computational Materials, Chemistry, and
Biochemistry: From Bold Initiatives to the Last Mile; Springer
International Publishing: Cham; 1183-1186; 10.1007/978-3-030-18778-1_58
- Shen, Yidi; 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; CRC Press: Boca Raton; 10.1201/9780429351594-22
- Liu, Kuang; Tiwari, Subodh; et el. (2018) Shift-Collapse
Acceleration of Generalized Polarizable Reactive Molecular Dynamics for
Machine Learning-Assisted Computational Synthesis of Layered
Materials; ISBN 978-1-7281-0176-7; 2018 IEEE/ACM 9th Workshop on
Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA);
IEEE: Piscataway, NJ; 41-48; 10.1109/ScalA.2018.00009
- Yu, Ted H.; Merinov, Boris V.; et el. (2018) Quantum
Mechanical Calculations of the Degradation in Perfluorinated Membranes
Used in Fuel Cells; ISBN 9781119196051; The Chemistry of Membranes
Used in Fuel Cells: Degradation and Stabilization; John Wiley &
Sons, Inc.: Hoboken, NJ; 241-269; 10.1002/9781119196082.ch10
- Dong, Sijia S.; Goddard, William A., III; et el. (2017) Identifying
multiple active conformations in the G protein-coupled receptor
activation landscape using computational methods; ISBN
9780128133194; G Protein-Coupled Receptors Part A; Academic Press:
Cambridge, MA; 173-186; 10.1016/bs.mcb.2017.07.009
- Kelber, Jeffry; Jones, Jessica; et el. (2016) Direct
growth of graphene on dielectric substrates: Epitaxy at incommensurate
and reactive interfaces; ISBN 978-1-4673-9719-3; 2016 13th IEEE
International Conference on Solid-State and Integrated Circuit
Technology (ICSICT); IEEE: Piscataway, NJ; 470-473; 10.1109/ICSICT.2016.7998954
- Kim, Soo-Kyung and Goddard III, William
- 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.; Mendoza-Cortés, José L.; et el. (2015) Oxygen-Evolving
Complex of Photosystem II: Insights from Computation and Synthetic
Models; ISBN 9781439813188; Metalloproteins: Theory, Calculations,
and Experiments; CRC Press: Boca Raton, FL; 165-203
- Aryanfar, Asghar; Cheng, Tao; et el. (2015) Lithium
Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role;
10.1557/opl.2015.745
- van Duin, Adri C. T.; Zou, Chenyu; et el. (2013) A
ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water
and its Applications to Heterogeneous Catalysis; ISBN
978-1-84973-451-6; Computational Catalysis; Royal Society of Chemistry:
Cambridge; 223-243; 10.1039/9781849734905-00223
- Abrol, Ravinder; Kim, Soo-Kyung; et el. (2013) Conformational
Ensemble View of G Protein-Coupled Receptors and the Effect of Mutations
and Ligand Binding; ISBN 9780123918611; G Protein Coupled Receptors
— Structure; Academic Press: Oxford; 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; CRC Press: Boca Raton, FL; 1017-1035; 10.1201/b11930-38
- Jaramillo-Botero, Andres; Tahir-Kheli, Jamil; et el. (2012) Multiscale,
multiparadigm modeling for nano systems characterization and design;
ISBN 9781439860151; Handbook of Nanoscience, Engineering and Technology;
CRC Press; 935-982
- An, Q.; Ravelo, R.; et el. (2012) Shock
compression and spallation of single crystal tantalum; ISBN
978-0-7354-1006-0; 2011 Shock Compression of Condensed Matter; American
Institute of Physics: Melville, NY; 1259-1262; 10.1063/1.3686509
- Abrol, Ravinder; Griffith, Adam R.; et el. (2012) Structure
Prediction of G Protein-Coupled Receptors and Their Ensemble of
Functionally Important Conformations; ISBN 978-1-62703-022-9;
Membrane Protein Structure and Dynamics: Methods and Protocols;
Springer: New York; 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; Royal Society of Chemistry:
Cambridge; 188-229; 10.1039/9781849733434-00188
- Jaramillo-Botero, Andres; Nielsen, Robert; et el. (2011) First-Principles-Based
Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for
Describing Complex Chemical Processes; ISBN 9783642249679;
Multiscale Molecular Methods in Applied Chemistry; Springer: Berlin;
1-42; 10.1007/128_2010_114
- Ojwang’, J. G. O.; van Santen, Rutger; et el. (2008) Modeling
of Hydrogen Storage Materials: A Reactive Force Field for NaH; ISBN
978-0-7354-0574-5; Special Presentations at the International Conference
on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held
in Corfu, Greece, 16–20 September 2007 and of the International
Conference on Computational Methods in Sciences and Engineering;
American Institute of Physics: Melville, NY; 23-27; 10.1063/1.2997304
- Tang, Harvey; Rye, Janet; et el. (2007) Quantization
of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF
Modeling; ISBN 978-1-55899-866-7; Amorphous and Polycrystalline
Thin-Film Silicon Science and Technology; Materials Research Society;
149-154
- Persson, P.; Lundqvist, M. J.; et el. (2006) Quantum-chemical
calculations of dye-sensitized semiconductor nanocrystals; ISBN
9780819464040; Physical Chemistry of Interfaces and Nanomaterials V;
Society of Photo-optical Instrumentation Engineers (SPIE): Bellingham,
WA; Art. No. 63250P; 10.1117/12.681717
- Oleynik, I. I.; Conroy, M.; et el. (2006) Energetic
Materials at High Compression: First-Principles Density Functional
Theory and Reactive Force Field Studies; ISBN 0-7354-0341-4; Shock
compression of condensed matter–2005 : proceedings of the Conference of
the American Physical Society Topical Group on Shock Compression of
Condensed Matter held at Baltimore, MD 31 July-5 August, 2005; American
Institute of Physics: Melville, NY; 573-576; 10.1063/1.2263387
- van Duin, Adri C. T.; Zybin, Sergey V.; et el. (2006) Reactive
Force Fields Based on Quantum Mechanics for Applications to Materials at
Extreme Conditions; ISBN 0-7354-0341-4; Shock compression of
condensed matter–2005 : proceedings of the Conference of the American
Physical Society Topical Group on Shock Compression of Condensed Matter
held at Baltimore, MD 31 July-5 August, 2005; American Institute of
Physics: Melville, NY; 581-584; 10.1063/1.2263389
- Zhang, L.; Zybin, S. V.; et el. (2006) Shock
Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF
Molecular Dynamics; ISBN 0-7354-0341-4; Shock compression of
condensed matter–2005 : proceedings of the Conference of the American
Physical Society Topical Group on Shock Compression of Condensed Matter
: held in Baltimore, Maryland, 31 July-5 August 2005; American Institute
of Physics: Melville, NY; 585-588; 10.1063/1.2263390
- Zhang, Luzheng; Zybin, Sergey V.; et el. (2006) Thermal
Decomposition of Energetic Materials by ReaxFF Reactive Molecular
Dynamics; ISBN 0-7354-0341-4; Shock compression of condensed
matter–2005 : proceedings of the Conference of the American Physical
Society Topical Group on Shock Compression of Condensed Matter : held in
Baltimore, Maryland, 31 July-5 August 2005; American Institute of
Physics: Melville, NY; 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; American Chemical Society: Washington, DC; 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; Taylor and Francis Group, LLC: Boca Raton, FL;
39-57
- Goddard, William A., III (2005) A
Perspective of Materials Modeling; ISBN 978-1-4020-3287-5; Handbook
of Materials Modeling; Springer: Dordrecht; 2707-2711; 10.1007/978-1-4020-3286-8_151
- Strachan, Alejandro; 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; American Institute of Physics:
Melville, NY; 895-898; 10.1063/1.1780381
- Meulbroek, Peter; Cathles, Larry; et el. (2004) HCToolkit/EOS
interface: an open source, multi-platform phase equilibria framework for
exploring phase behaviour of complex mixtures; 10.1144/GSL.SP.2004.237.01.06
- Heifets, E.; Eglitis, R. I.; et el. (2003) Calculations
of Perovskite Polar Surface Structures; ISBN 0-7354-0146-2;
Fundamental Physics of Ferroelectrics 2003; American Institute of
Physics: Melville, NY; 210-219; 10.1063/1.1609956
- Goddard, William A., III; Zhang, Qingsong; et el. (2002) The
ReaxFF polarizable reactive force fields for molecular dynamics
simulation of ferroelectrics; ISBN 0-7354-0079-2; Fundamental
physics of ferroelectrics 2002; American Institute of Physics: Melville,
N.Y.; 45-55; 10.1063/1.1499551
- Zhou, Yanhua; 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; American Chemical Society: Washington, DC; 158-177; 10.1021/bk-2001-0789.ch012
- Vaidehi, Nagarajan and Goddard, William A., III (2001) Atomic-Level
Simulation and Modeling of Biomacromolecules; ISBN 262024810;
Computational Modeling of Genetic and Biochemical Networks; MIT Press:
Cambridge, MA; 161-188
- Perry, J. W.; 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; American Chemical Society: Washington, DC; 45-56; 10.1021/bk-1995-0601.ch003
- Bierwagen, Erik P.; 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; American
Chemical Society: Washington, DC; 84-96; 10.1021/bk-1995-0592.ch007
- Goddard, William A., III; Lu, Daqi; et el. (1995) Valence
Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties
of Organic Materials; ISBN 9780841231603; Computer-Aided Molecular
Design; American Chemical Society: Washington, DC; 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; American Chemical Society:
Washington, DC; 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; American Chemical Society: Washington, DC;
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; Academic Press: New York; 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; Academic Press: New York; 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