A.
Biological Systems....................................................................................................................................................................... 3
A.1 Proteins............................................................................................................................................................................................ 3
A.2 Nucleic Acids................................................................................................................................................................................. 4
A.3 Electronic
States in Bio-inorganics.............................................................................................................................. 5
A.4 Protein Folding............................................................................................................................................................................ 6
A.5 Ligand Docking
and Drug Design...................................................................................................................................... 6
A.6 GPCR...................................................................................................................................................................................................... 7
A.7 Sugars and Carbohydrates................................................................................................................................................ 8
A.8 Nonnatural AA........................................................................................................................................................................... 8
B. Reactions and Catalysis............................................................................................................................................................ 8
B.1 Selection
Rules for Chemical Reactions..................................................................................................................... 8
B.2 Organic
Reaction Intermediates...................................................................................................................................... 8
B.3 Organic
Reaction Mechanisms........................................................................................................................................... 8
B.4 Chemisorbed
Species on Metal Surfaces...................................................................................................................... 9
B.5 Reaction Rates........................................................................................................................................................................... 10
B.6 Transition
Metal Molecules............................................................................................................................................ 11
B.7 Reaction
Mechanisms for Inorganic and Organometallic Catalysts................................................ 13
B.8 RM for Metal
Catalys........................................................................................................................................................... 15
B.9 RM for
Metal-Oxide Catalys............................................................................................................................................. 15
C. Polymers and Complex
organics...................................................................................................................................... 16
C.1 Dendritic
Polymers.................................................................................................................................................................. 16
C.2 Bulk Polymers............................................................................................................................................................................. 17
C.3 Nonlinear
Optical Properties........................................................................................................................................... 18
C.4 Humic acid..................................................................................................................................................................................... 18
C.5 Molecular
Electronics......................................................................................................................................................... 18
C.6 functioanl
polymers............................................................................................................................................................. 18
D. Semiconductors............................................................................................................................................................................ 18
D.1 Chemisorbed
Species on Semiconductors.................................................................................................................. 18
D.2 Surface
Reconstruction of Semiconductors........................................................................................................ 19
D.3 Defects in
Solids........................................................................................................................................................................ 20
E. Surfaces, Interfaces, and
Tribology.............................................................................................................................. 20
E.1 Scanning
Tunneling Microscopy and Atomic Force Microscopy................................................................ 20
E.2 Corrosion....................................................................................................................................................................................... 21
E.3 Scale.................................................................................................................................................................................................. 21
E.4 Tribology........................................................................................................................................................................................ 21
E.5 Asphaltene.................................................................................................................................................................................... 22
E.6 Surfactants................................................................................................................................................................................. 22
F. Metals.................................................................................................................................................................................................... 22
F.1 Bonding in
Bulk Metals......................................................................................................................................................... 22
F.2 Metallic
Alloys......................................................................................................................................................................... 23
F.3 Plasticity....................................................................................................................................................................................... 23
F.4 chemisorption
and catalysis........................................................................................................................................... 24
F.5 Melting, glass
formation................................................................................................................................................... 25
G. Ceramics Zeolites and Clays................................................................................................................................................ 25
G.1 Ceramics......................................................................................................................................................................................... 25
G.2 Clays................................................................................................................................................................................................. 26
G.3 Carbon............................................................................................................................................................................................. 27
H. Environmental................................................................................................................................................................................. 28
H.1 Hydrophobic
Organic............................................................................................................................................................. 28
I. Nanotechnology and
Self-Assembly............................................................................................................................... 28
I.1 Nanotechnology........................................................................................................................................................................ 28
I.2 Self-Assembled
Monolayers............................................................................................................................................... 28
I.3 Nucleation and
Phase Transitions................................................................................................................................ 29
I.4 Rotaxane and
Catanane systems.................................................................................................................................. 29
I.5
Nanoelectronics........................................................................................................................................................................ 29
J. Physical Processes...................................................................................................................................................................... 29
J.1 Electron
Scattering................................................................................................................................................................ 29
J.2 Photon
Processes....................................................................................................................................................................... 30
K. Superconductivity....................................................................................................................................................................... 30
K.1
Superconductivity in Copper Oxides (High Tc)......................................................................................................... 30
K.2 Superconductivity
in Fullerenes.................................................................................................................................... 31
K.3
Superconductivity in Organics........................................................................................................................................ 31
L. Atoms and Small Molecule.................................................................................................................................................... 31
L.1 Atoms............................................................................................................................................................................................... 31
L.2 Ground States
of Molecules............................................................................................................................................. 32
L.3 Methylene and
Carbenes...................................................................................................................................................... 33
L.4 Excited States
of Molecules............................................................................................................................................. 33
L.5 Reaction
Surfaces.................................................................................................................................................................... 35
L.6 Clusters.......................................................................................................................................................................................... 35
M. METHODOLOGY.................................................................................................................................................................................. 36
M.1 Quantum
Mechanics- Generalized Valence Bond (GVB)................................................................................... 36
M.2 Quantum
Mechanics- GVB Perfect Pairing (GVB-PP).............................................................................................. 36
M.3 Quantum
Mechanics- GVB-PP Plus Spin Coupling................................................................................................... 37
M.4 Quantum
Mechanics- Spatial Projection and Resonance............................................................................ 37
M.5
Pseudospectral- GVB.............................................................................................................................................................. 38
M.6 Configuration
Interaction Methods......................................................................................................................... 38
M.7 Density
Functional Theory............................................................................................................................................... 38
M.8 Periodic
Boundary Conditions........................................................................................................................................ 39
M.9
Pseudopotentials.................................................................................................................................................................... 39
M.10 Force Fields
from QM........................................................................................................................................................... 40
M.11 Empirical
Force Fields........................................................................................................................................................ 40
M.12 Molecular
Dynamics Methods..................................................................................................................................... 40
M.13 Monte Carlo
Methods........................................................................................................................................................ 41
M.14 Thermal
Conductivity....................................................................................................................................................... 42
M.15 Multiscale
Modeling.......................................................................................................................................................... 42
M.16 ReaxFF........................................................................................................................................................................................... 42
M.17 linear
scaling.......................................................................................................................................................................... 42
M.18 Coarse Grain
modeling...................................................................................................................................................... 42
M.19 Vapor
Proessures and Solubilities............................................................................................................................. 42
N. INTERPRETATION................................................................................................................................................................................ 43
N.1 Exchange
Kinetic Energy View of Bonding................................................................................................................ 43
N.2 GVB Model of
Bonding............................................................................................................................................................. 43
N.3 The GVB Model
for Bonding to Transition Metals.............................................................................................. 44
N.4 Force Fields.................................................................................................................................................................................. 44
N.4.1 Force Fields from QM............................................................................................................................................................. 44
O. REVIEWS................................................................................................................................................................................................. 44
P. FEUL CELL TECHNOLOGY.................................................................................................................................................................. 45
P.1 Polyeletrolyte Membrances............................................................................................................................................. 45
P.2 Solid oxide membranes.......................................................................................................................................................... 45
P.3 Catalytic processes and interfaces............................................................................................................................ 45
P.4 Hydrogen storage..................................................................................................................................................................... 46
306-Protein Simulations using Techniques Suitable
for Very Large Systems: the Cell Multipole Method for Nonbond Interactions and
the Newton-Euler Inverse Mass Operator Method for Internal Coordinate
Dynamics, A. M. Mathiowetz, A. Jain, N. Karasawa, and W. A. Goddard III,
Proteins 20, 227 (1994)
336-Prediction of Polyelectrolyte Polypeptide
Structures using Monte Carlo Conformational Search Methods with Implicit
Solvation Modeling, J. S. Evans. S. I. Chan, and W. A. Goddard III, Protein
Sci. 4, 2019 (1995)
361-The Pentamer Channel Stiffening Model for Drug
Action on Human Rhinovirus HRV-1A, N. Vaidehi and W. A. Goddard III, Proc.
Natl. Acad. Sci. 94, 2466 (1997)
387-Kinetic Steps for Alpha Helix Formation, R. A. Bertsch, N. Vaidehi, S. I. Chan, and W. A. Goddard III, Protein Sci. 33, 1 (1998)
378-The Role of Enzyme Distortion in the Single-Displacement Mechanism of Family 19 Chitinases, K. A. Brameld and W. A. Goddard III, Proc. Natl. Acad. Sci. 95, 4278 (1998)
380-Substrate Distortion to a Boat Conformation at Subsite -1 is Critical in the Mechanism of Family 18 Chitinases, K. A. Brameld and W. A. Goddard III, J. Am. Chem. Soc. 120, 3571 (1998)
382-Substrate Assistance in the Mechanism of Family 18 Chitinases: Theoretical Studies of Potential Intermediates and Inhibitors, K. A. Brameld, W. D. Shrader, B. Imperiali, and W. A. Goddard III, J. Mol. Biol. 280, 913 (1998)
392-Effects of Pressure on the
Structure of Metmyoglobin: Molecular Dynamics Predictions for Pressure
Unfolding Through a Molten Globule Intermediate, W.
B. Floriano, M. A. Nascimento, G. B. Domont, and W. A. Goddard III, Prot. Sci. 7, 2301
(1998)
428-Domain
Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics
Simulations, N. Vaidehi and W. A. Goddard III, J. Phys. Chem. A 104, 2375 (2000)
430-Solvent
Effects on the Secondary Structures of Proteins, C. Park, M. J. Carlson, and W.
A. Goddard III, J. Phys. Chem. A 104, 2498
(2000)
441-Stabilization
of a-Helices
by Dipole-Dipole Interactions within a-Helices, C. Park and W. A. Goddard III, J. Phys. Chem. B 104, 7784
(2000)
448-Reactivity of Methane Mono-Oxygenase, Insights from Quantum Mechanic Studies on Synthetic Iron Model Complexes, P. P. Knops-Gerrits, P. A. Jacobs, A. Fukuoka , M. Ichikawa, F. Faglioni, and W. A. Goddard III, J. Mol. Catal. A 166, 3 (2001)
450-Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine, Y. Tang, G. Ghirlanda, N. Vaidehi, J. Kua, D. T. Mainz, W. A. Goddard III, W. F. DeGrado, and D. A. Tirrell, Biochem. 40, 2790 (2001)
469. Atomic-Level Simulation and Modeling of Biomacromoleculars
Nagarajan Vaidehi and William A. Goddard
III
Computational Modeling of Genetic and Biochemical Networks (Book), Chapter 6, 161 (2001) Editor: James M. Bower and Hamid Bolouri. Publisher: The MIT Press
505. Virtual Screening for Binding of
Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase
Pin
Wang, Nagarajan Vaidehi, David A. Tirrell, and William A. Goddard III
JACS, 124,
14442 (2002)
509. Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes
Patrick L. Wintrode, Deqiang Zhang,
Nagarajan Vaidehi, Frances H. Arnold and William A. Goddard III
J.
Molec. Biol, 327, 745 (2003)
253-Predictions of Structural Elements for the
Binding of Hin Recombinase with the Hix Site of DNA, K. W. Plaxco, A. M.
Mathiowetz, and W. A. Goddard III, Proc. Natl. Acad. Sci. USA 86, 9841 (1989)
276-Protein Stitchery: Design of a Protein for
Selective Binding to a Specific DNA Sequence, C. Park, W. A. Goddard, III, and
J. L. Campbell, Proc. Natl. Acad. Sci. USA
89, 9094 (1992)
291-Design Superiority of Palindromic DNA Sites
for Site-Specific Recognition of Proteins: Tests Using Protein Stitchery, C. M.
Park, J. L. Campbell, and W. A. Goddard III, Proc. Natl. Acad. Sci. USA 90, 4892 (1993)
322-Design and Synthesis of a New Peptide
Recognizing a Specific 16-Base-Pair Site of DNA, C. Park, J. L. Campbell, and
W. A. Goddard III, J. Am. Chem. Soc. 117,
6287 (1995)
342-Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?, C. Park, J. L. Campbell, and W. A. Goddard III, J. Am. Chem. Soc. 118, 4235 (1996)
303-Contributions of the Thymine Methyl Group to
the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative
Free Energy of Solvation of Thymine and Uracil, K. W. Plaxco and W. A. Goddard
III, Biochem. 33, 3050 (1994)
397-Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5Õ-Dehydroxy Analogues of 2Õ-Deoxyribose and Ribose Sugars, K. A. Brameld and W. A. Goddard III. J. Am. Chem. Soc. 121, 985 (1999)
440-Conformation
and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage
Products in Water, C. J. La Francois, Y. H. Jang, T. Cagin, W. A. Goddard III, and L. C. Sowers, Chem. Res. Toxicol. 13, 462
(2000)
445. First Principles Calculation of pKa Values for 5-Substituted Uracils, Y. H. Jang, L. C. Sowers, T. Cagin, and W. A. Goddard III, J. Phys. Chem. A 105, 274 (2001)
503. First Principles Calculations of the Tautomers and pKa Values
of 8-Oxoguanine: Implications for Mutagenicity and Repair
Yun Hee Jang, William A. Goddard III,
Katherine T. Noyes, Lawrence C. Sowers, Sungu Hwang, and Doo Soo Chung
Chem. Res. Toxicol, 15,
1023 (2002)
504. pKa Values of Guanine in Water: Density Functional Theory
Calculations Combined with Poisson-Boltzmann Continuum-Solvation Model
Yun Hee Jang, William A. Goddard III,
Katherine T. Noyes, Lawrence C. Sowers, Sungu Hwang, and Doo Soo Chung
J. Phys. Chem. B, 107,
344 (2003)
526. pK(a)
values of guanine in water: Density functional theory calculations combined
with Poisson-Boltzmann continuum-solvation model
Jang YH, Goddard WA,
Noyes KT, Sowers LC, Hwang S, Chung DS
Journal of Physical
Chemistry B, 107, 344-357 (2003)
537. First principles calculations of the
pK(a) values and tautomers of isoguanine and xanthine
Rogstad KN, Jang YH, Sowers LC, Goddard WA
Chemical Research in
Toxicology, 16 (11): 1455-1462 (2003)
558. 5-formyluracil-induced
perturbations of DNA function
Rogstad DK, Heo J, Vaidehi N,
Goddard WA, Burdzy A, Sowers LC
Biochemistry, 43 (19): 5688-5697 (2004)
73-Ozone Model for Bonding of an O2 to
Heme in Oxyhemoglobin, W. A. Goddard III and B. D. Olafson, Proc. Natl. Acad.
Sci. USA 72, 2335 (1975)
97-Molecular Description of Dioxygen Bonding in
Hemoglobin, B. D. Olafson and W. A. Goddard III, Proc. Natl. Acad. Sci. USA 74, 1315 (1977)
132-Theoretical Studies of the Bonding of O2
to Hemoglobin: Implications for Cooperativity, W. A. Goddard III and B. D.
Olafson, In Biochemical and Clinical Aspects of Oxygen, W. S. Caughey, Ed.
(Academic Press, Inc., New York, 1979) pp. 87-123.
147-Theoretical Studies of Oxygen Binding, W. A.
Goddard III and B. D. Olafson, Ann. N. Y. Acad. Sci. 367, 419 (1981)
161-The Electronic Spectra of Hb, HbO2,
and HbCO, B. D. Olafson and W. A. Goddard III, In Hemoglobin and Oxygen
Binding, Chien Ho Ed. (Elsevier North-Holland, New York, 1982) pp. 83-89.
99-Theoretical Studies of the Oxidized and Reduced
States of a Model for the Active Site of Rubredoxin, R. A. Bair and W. A.
Goddard III, J. Am. Chem. Soc. 99,
3505 (1977)
119-Theoretical Studies of the Ground and Excited
States of a Model of the Active Site in Oxidized and Reduced Rubredoxin, R. A.
Bair and W. A. Goddard III, J. Am. Chem. Soc. 100, 5669 (1978)
133-Singlet Molecular Oxygen Chemistry and
Implications for Flavin-Cofactor Hydroxylations, W. A. Goddard III and L. B.
Harding, In Biochemical and Clinical Aspects of Oxygen, W. A. Caughey, Ed.
(Academic Press, Inc., New York, 1979) pp. 513-555.
308-Electronic Structures of Halogenated
Porphyrins: Spectroscopic Properties of ZnTFPPX8 (TFPPX8
= Octa-b-halotetrakis(pentafluorophenyl)porphyrin;
X = Cl, Br), T. Takeuchi, H. B. Gray, and W. A. Goddard III, J. Am. Chem. Soc. 116, 9730 (1994)
337-Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a
Model for the Conserved Ruffling of the Heme of Cytochromes c, W. Jentzen, M. C. Simpson, J. D.
Hobbs, X. Song, T. Ema, N. Y. Nelson, C. J. Medforth, K. M. Smith, M. Veyrat,
M. Mazzanti, R. Ramasseul, J-C. Marchon, T. Takeuchi, W. A. Goddard III, and J.
A. Shelnutt, J. Am. Chem. Soc. 117,
11085 (1995)
395-Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins, D. Qiu, S. Dasgupta, P. M. Kozlowski, W. A. Goddard III, and T. G. Spiro, J. Am. Chem. Soc. 120, 12791 (1998)
463. Methane activation on Methane Mono-Oxygenase mimics
PPHJM Knops-Gerrtis, A. Fukuoka and W. A. Goddard III
J. Inorganic Biochem., 86,
297 (2001)
513. The structureŠactivity relationships of methane
mono-oxygenase mimics in alkane activation,
Peter-Paul H. J. M. Knops-Gerrits and William A. Goddard, III
Catalysis Today, 81/2,
187 (2003)
530. The structure-activity relationships of
methane mono-oxygenase mimics in alkane activation
Knops-Gerrits PPHJM,
Goddard WA
Catalysis
Today, 81 (2): 263-286 (2003)
400-The Topomer-Sampling Model of Protein Folding, D. A. Debe, M. J. Carlson, and W. A. Goddard III, Proc. Natl. Acad. Sci. 96, 2596 (1999)
405-Protein Fold Determination from Sparse Distance Restraints; The Restrained Generic Protein Direct Monte Carlo Method, D. A. Debe, M. J. Carlson, J. Sadanobu, S. I. Chan, and W. A. Goddard III, J. Phys. Chem. B 103, 3001 (1999)
422-First Principles Prediction of Protein Folding Rates, D. A. Debe and W. A. Goddard III, J. Mol. Biol. 294, 619 (1999)
407-Mechanism and Energetics for Complexation of 90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy, Y. H. Jang, M. Blanco, S. Dasgupta, D. A. Keire, J. E. Shively, and W. A. Goddard III, J. Am. Chem. Soc. 121, 6142 (1999)
461. Chelators for radioimmunotherapy: 1. NMR and ab initio
calculation studies on
1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclodedecane (DO4Pr) and
1,4,7-tris(carboxymethyl)-10-(carboxymethyl)-1,4,7,10-tetraazacyclodedecane
(DO4Pr)
DA Keire, Yunhee Jang, L. Li, S. Dasgupta,
W. A. Goddard III and JE Shively
Inorganic Chemistry, 40,
4310 (2001)
466. Antibody catalysis of the oxidation of water
P. Wentworth; LH Jones, AD Wentworth, XY Zhu, NA Larsen, IA
Wilson, X. Xu, W. A. Goddard III, KD Janda, A. Eschenmoser and RA Lerner
SCIENCE 2001, 293, 1806 (2001)
481-Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen
Deepshikha Datta, Nagarajan Vaidehi, Xin Xu, William A. Goddard III
PNAS, 99, 2636 (2002)
484-Structure-based
design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for
incorporation of O-methyl-L-tyrosine
Deqiang Zhang, Nagarajan Vaidehi, William A. Goddard III,
Joseph F. Danzer, and Derek Debe
PNAS, 99,
6579 (2002)
527. Interaction of E-coli outer-membrane
protein A with sugars on the receptors of the brain microvascular endothelial
cells
Datta D, Vaidehi N,
Floriano WB, Kim KS, Prasadarao NV, Goddard WA
Proteins-Structure Function and Genetics, 50, 213-221 (2003)
547. HierVLS Hierarchical Docking
Protocol for Virtual Ligand Screening of Large-Molecule Databases
Wely B. Floriano, Nagarajan
Vaidehi, Georgios Zamanakos, and William A. Goddard, III
J. Med. Chem., 47(1): 56-71 (2004)
585. The MPSim-Dock Hierarchical
Docking Algorithm: Application to the Eight Trypsin Inhibitor Cocrystals
Cho AE, Wendel JA, Vaidehi N,
Kekenes-Huskey PM, Floriano WB, Maiti PK, Goddard WA
Journal of Computational
Chemistry, 26, 48-71 (2005)
443-Molecular Mechanisms Underlying Differential Odor
Responses of a Mouse Olfactory Receptor, W. B. Floriano, N. Vaidehi, W. A.
Goddard III, M. S. Singer, and G. M. Shepherd, Proc. Natl. Acad. Sci. USA 97,
10712 (2000)
498-Prediction
of structure and function of G protein-coupled receptors
Nagarajan
Vaidehi, Wely B. Floriano, Rene Trabanino, Spencer E. Hall, Peter Freddolino,
Eun Jung Choi, Georgios Zamanakos, and William A. Goddard III
PNAS, 99,
12623 (2002)
549. Predicted 3D structure for
the human beta 2 adrenergic receptor and its binding site for agonists and
antagonists
Freddolino PL, Kalani MYS, Vaidehi
N, Floriano WB, Hall SE, Trabanino RJ, Kam VWT, Goddard WA
PNAS, 101 (9): 2736-2741 (2004)
552. The predicted 3D structure of
the human D2 dopamine receptor and the binding site and binding affinities for
agonists and antagonists
Yashar M, Kalani S, Vaidehi N,
Hall SE, Trabanino RJ, Freddolino PL, Kalani MA, Floriano WB, Kam VWT, Goddard
WA
PNAS, 101 (11): 3815-3820 (2004)
555. First principles predictions of the
structure and function of G-protein-coupled receptors: Validation for bovine
rhodopsin
Trabanino RJ, Hall SE, Vaidehi N,
Floriano WB, Kam VWT, Goddard WA
Biophysical Journal , 86 (4): 1904-1921 (2004)
559. Making sense of olfaction through
predictions of the 3-D structure and function of olfactory receptors
Floriano WB, Vaidehi N, Goddard WA
Chemical Senses, 29 (4): 269-290 (2004)
574. Predicted 3-D Structures for
Mouse I7 and rat I7 Olfactory Receptors and Comparison of Predicted Odor
Recognition Profiles with Experiment
Hall SE, Floriano WB, Vaidehi N,
Goddard WA
Chem. Senses, 29 (7): 595-616 (2004)
518. Sugar, water and free volume networks in concentrated
sucrose solutions
Valeria Molinero, Tahir Cagin, William A. Goddard III
Chemical Physics Letters, 377,
469-474 (2003)
556. Mechanisms of nonexponential relaxation in supercooled
glucose solutions: the role of water facilitation
Molinero V, Cagin T, Goddard WA
Journal of Physical Chemistry A, 108
(17): 3699-3712 (2004)
524. Fidelity
of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids
Peter M, Kekenes-Huskey,
Nagarajan Vaidehi, Wely B. Floriano, and William A. Goddard III
J. Phys. Chem. B, 107, 11549-11557 (2003)
575. Selectivity and Specificity of Substrate Binging in Methionyl-tRNA synthetase
Datta D, Vaidehi N, Zhang DQ, Goddard WA
Protein Science, 13: 2693-2705 (2004)
28-The Orbital Phase Continuity Principle and
Selection Rules for Concerted Reactions, W. A. Goddard III, J. Am. Chem. Soc. 92, 7520 (1970)
34-Selection Rules for Chemical Reactions Using
the Orbital Phase Continuity Principle, W. A. Goddard III, J. Am. Chem. Soc. 94, 793 (1972)
182-2s+2s Reactions at
Transition Metals: I. The Reactions of D2 with Cl2TiH+,
Cl2TiH, and Cl2ScH, M. L. Steigerwald and W. A. Goddard
III, J. Am. Chem. Soc. 106, 308 (1984)
33-Theoretical Investigations of the Trimethylene
Biradical, P. J. Hay, W. J. Hunt, and W. A. Goddard III, J. Am. Chem. Soc. 94, 638 (1972)
81-The Ground and Excited States of
Trimethylenemethane, J. H. Davis and W. A. Goddard III, J. Am. Chem. Soc. 98, 303 (1976)
102-Electronic States of Trimethylenemethane, J.
H. Davis and W. A. Goddard III, J. Am. Chem. Soc. 99, 4242 (1977)
84-Vinylmethylene and the Ring Opening of Cyclopropene:
Ab Initio Generalized Valence Bond and Configuration Interaction Studies, J. H.
Davis, W. A. Goddard III, and R. G. Bergman, J. Am. Chem. Soc. 98, 4015 (1976)
95-Vinylmethylene: Theoretical Investigations, J.
H. Davis, W. A. Goddard III, and R. G. Bergman, J. Am. Chem. Soc. 99, 2427 (1977)
71-The Electronic Structure of the Criegee
Intermediate: Ramifications for the Mechanism of Ozonolysis, W. R. Wadt and W.
A. Goddard III, J. Am. Chem. Soc. 97,
3004 (1975)
122-Mechanisms of Gas Phase and Liquid Phase
Ozonolysis, L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc. 100, 7180 (1978)
103-Intermediates in the Chemiluminescent Reaction
of Singlet Oxygen with Ethylene: Ab Initio Studies, L. B. Harding and W. A. Goddard
III, J. Am. Chem. Soc. 99, 4520
(1977)
114-Mechanistic Implications of the
Stereochemistry of Singlet Oxygen-Olefin Reactions, L. B. Harding and W. A.
Goddard III, Tetrahedron Lett. 747,
(1978)
134-The Mechanism of the Ene Reaction of Singlet
Oxygen with Olefins, L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc. 102, 439 (1980)
128-Theoretical Studies of the Oxy Anionic
Substituent Effect, M. L. Steigerwald, W. A. Goddard III, and D. A. Evans, J.
Am. Chem. Soc. 101, 1994 (1979)
168-Energetics and Mechanisms for Reactions
Involving Nitrosamide, Hydroxy Diazenes, and Diimide N-Oxides, C. J. Casewit
and W. A. Goddard III, J. Am. Chem. Soc.
104, 3280 (1982)
357-Mechanism of Atmospheric Photooxidation of
Aromatics - A Theoretical Study, J. M. Andino, J. N. Smith, R. C. Flagan, W. A.
Goddard III, and J. H. Seinfeld, J. Phys. Chem. 100, 10967 (1996)
427-The
Mechanism for Unimolecular Decomposition of RDX
(1,3,5-Trinitro-1,3,5-Triazine), an ab Initio Study, D. Chakraborty, R. P.
Muller, S. Dasgupta, W. A. Goddard III, J. Phys.
Chem. A 104, 2261 (2000)
451-Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an Ab Initio Study, D. Chakraborty, R. P. Muller, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. A. 105, 1302 (2001)
483-The Gas Phase Reaction of Singlet
Dioxygen with Water, a Water Catalyzed Mechanism
Xin Xu, Rick P. Muller, and William A.
Goddard III
PNAS, 99,
3376 (2002)
490-A detailed model for the
decomposition of nitramines: RDX and HMX
Debashis Chakraborty,
Richard P. Muller, Siddharth Dasgupta and William A. Goddard III
Journal of Computer-Aided Materials
Design, 8,
203 (2001)
506-Peroxone chemistry: Formation of H2O3 and
ring-(HO2)(HO3)
from O3/ H2O2
Xin Xu and William A. Goddard III
PNAS, 99, 15308 (2002)
110-Theoretical Studies of the Geometries of O and
S Overlayers on the (100) Surface of Nickel, S. P. Walch and W. A. Goddard III,
Solid State Comm. 23, 907 (1977)
115-Theoretical Studies of the Bonding of Sulfur
to Models of the (100) Surface of Nickel, S. P. Walch and W. A. Goddard III,
Surf. Sci. 72, 645 (1978)
116-Theoretical Studies of the Bonding of Oxygen
to Models of the (100) Surface of Nickel, S. P. Walch and W. A. Goddard III,
Surf. Sci. 75, 609 (1978)
153-Evidence for Two States of Chemisorbed Oxygen
on Ni(100), T. H. Upton and W. A. Goddard III, Phys. Rev. Lett. 46, 1635 (1981)
123-Electronic Properties of Metal Clusters (Ni13
to Ni87) and Implications for Chemisorption, C. F. Melius, T. H.
Upton, and W. A. Goddard III, Solid State Comm. 28, 501 (1978)
127-Chemisorption of Atomic Hydrogen on Large
Nickel Cluster Surfaces, T. H. Upton and W. A. Goddard III, Phys. Rev. Lett. 42, 472 (1979)
129-Theoretical Studies of Nickel Clusters and Chemisorption
of Hydrogen, T. H. Upton, W. A. Goddard III, and C. F. Melius, J. Vac. Sci.
Technol. 16, 531 (1979)
135-Theoretical Studies of the Dissociative
Absorption of H2 on Ni(001) Using Ab Initio Parameterized LEPS
Calculations, V. I. Avdeev, T. H. Upton, W. H. Weinberg, and W. A. Goddard III,
Surf. Sci. 95, 391 (1980)
146-Chemisorption of H, Cl, Na, O, and S Atoms on
Ni(100) Surfaces: A Theoretical Study Using Ni20 Clusters, T. H.
Upton and W. A. Goddard III, CRC Critical Reviews in Solid State and Materials
Sci. 10, 261 (1981)
160-Geometry, Vibrational Frequencies, and
Ionization Potentials for CO/Ni(100); Explanation of the Disappearance of the
5s Peak in PES, J. N. Allison and W. A. Goddard III, Surf. Sci. 110, L615 (1981)
166-Theoretical Studies of CO/Ni(100): Geometry,
Vibrational Frequencies, and Ionization Potentials for the On-Top Site, J. N.
Allison and W. A. Goddard III, Surf. Sci.
115, 553 (1982)
175-Theoretical Vibrational Frequencies for NHx
and CHx Reactive Intermediates on Ni(100) and Ni(111) Surfaces, J.
J. Low and W. A. Goddard III, J. Electron Spectro. 30, 27 (1983)
375-Fluorination of Diamond - C4F9I
and CF3I Photochemistry on Diamond (100), V. S. Smentkowski, J. T.
Yates Jr., X. Chen, and W. A. Goddard III, Surf. Sci. 370, 209 (1997)
393-Chemisorption of Organics on Platinum: Part I. The Interstitial Electron Model, J. Kua and W. A. Goddard III, J. Phys. Chem. 102, 9481 (1998)
394-Chemisorption of Organics on Platinum: Part II. Chemisorption of C2Hx and CHx on Pt(111), J. Kua and W. A. Goddard III, J. Phys. Chem. 102, 9492 (1998)
421-Oxidation of Methanol on Second and Third Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells, J. Kua and W. A. Goddard III, J. Am. Chem. Soc. 121, 10928 (1999)
432-Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CNn-m(CH3)m with m=1,2,3 and m £ n on Pt, Ir, Os, Pd, Rh, and Ru, J. Kua, F. Faglioni, and W. A. Goddard III, J. Am. Chem. Soc. 122, 2309 (2000)
174-Classical Stochastic Diffusion Theory for
Desorption of Atoms and Molecules from Solid Surfaces, A. Redondo, Y. Zeiri,
and W. A. Goddard III, Phys. Rev. Lett.
49, 1847 (1982)
176-Rates of Molecular Desorption from Solid
Surfaces: Adsorption Site Dependence for CO on Ni(100), J. N. Allison, Y.
Zeiri, A. Redondo, and W. A. Goddard III, Chem. Phys. Lett. 97, 387 (1983)
177-Classical Stochastic Diffusion Theory for
Desorption from Solid Surfaces, Y. Zeiri, A. Redondo, and W. A. Goddard III,
Surf. Sci. 131, 221 (1983)
180-Application of Transition State Theory to
Desorption from Solid Surfaces: Ammonia on Ni(111), A. Redondo, Y. Zeiri, J. J.
Low, and W. A. Goddard III, J. Chem. Phys.
79, 6410 (1983)
181-Rates of Desorption from Solid Surfaces: Coverage
Dependence, A. Redondo, Y. Zeiri, and W. A. Goddard III, Surf. Sci. 136, 41 (1984)
185-Classical Stochastic Diffusion Theory for
Thermal Desorption from Solid Surfaces, A. Redondo, Y. Zeiri, and W. A. Goddard
III, J. Vac. Sci. Technol. B 2, 550
(1984)
186-Desorption Rates at Electrode/Electrolyte
Interfaces, Y. Zeiri, A. Redondo, and W. A. Goddard III, J. Electrochem. Soc. 131, 1639 (1984)
205-A Theoretical Study of Collision-Induced
Desorption Spectroscopy from Si(111) Surfaces, Y. Zeiri, J. J. Low, and W. A.
Goddard III, J. Chem. Phys. 84, 2408 (1986)
220-Dissociation Energetics of SiF Systems of
Relevance to Etching Reactions, B. J. Garrison and W. A. Goddard III, J. Chem.
Phys. 87, 1307 (1987)
227-A Reaction Mechanism for Fluorine Etching of
Silicon, B. J. Garrison and W. A. Goddard III, Phys. Rev. B 36, 9805 (1987)
467. Direct comparisons of rates for low temperature diffusion of
hydrogen and deuterium on Cu(001) from quantum mechanical calculations and
scanning tunneling microscopy experiments
J. Kua, LJ Lauhon, W. Ho and W. A. Goddard
J. Chem. Phys., 115,
5620 (2001)
591. Reaction kinetics of a selected number of elementary processes involved in the thermal decomposition of 9-methylphenanthrene using density functional theory
de Bruin TJM, Lorant F, Toulhoat
H, Goddard WA
Journal of Physical Chemistry A, 108 (46): 10302-10310 (2004)
56-The Generalized Valence Bond Description of
Titanium Carbonyl, A. P. Mortola and W. A. Goddard III, J. Am. Chem. Soc. 96, 1 (1974)
90-Generalized Valence Bond Description of the
Low-Lying States of NiCO, S. P. Walch and W. A. Goddard III, J. Am. Chem. Soc. 98, 7908 (1976)
100-Generalized Valence Bond Studies of the
Electronic States of NiCH2 and NiCH3, A. K. Rappˇ, and W.
A. Goddard III, J. Am. Chem. Soc. 99,
3966 (1977)
111-Interaction of Acetylene and Ethylene with
Nickel Atom, T. H. Upton and W. A. Goddard III, J. Am. Chem. Soc. 100, 321 (1978)
117-Experimental and Theoretical Studies of Nin(C2H4)m:
Synthesis, Vibrational and Electronic Spectra, and Generalized Valence
Bond-Configuration Interaction Studies; The Metal Atom Chemistry and a
Localized Bonding Model for Ethylene Chemisorbed on Bulk Nickel, G. A. Ozin, W.
J. Power, T. H. Upton, and W. A. Goddard III, J. Am. Chem. Soc. 100, 4750 (1978)
112-Electronic States of the NiO Molecule, S. P.
Walch and W. A. Goddard III, J. Am. Chem. Soc. 100, 1338 (1978)
118-The Electronic States of Ni2 and Ni2+,
T. H. Upton and W. A. Goddard III, J. Am. Chem. Soc. 100, 5659 (1978)
148-Theoretical Studies of Reactions at Transition
Metal Centers, A. K. Rappˇ, and W. A. Goddard III, In Potential Energy Surfaces
and Dynamics Calculations, D. G. Truhlar, Ed. (Plenum Press, New York, 1981)
pp. 661-684.
149-The "Sextuple" Bond of Cr2,
M. M. Goodgame and W. A. Goddard III, J. Phys. Chem. 85, 215 (1981)
164-Nature of the Mo-Mo and Cr-Cr Multiple Bonds:
A Challenge for the Local Density Approximation, M. M. Goodgame and W. A.
Goddard III, Phys. Rev. Lett. 48, 135 (1982)
192-Modified Generalized Valence Bond Method: A
Simple Correction for the Electron Correlation Missing in Generalized Valence
Bond Wavefunctions; Prediction of Double Well States for Cr2 and Mo2,
M. M. Goodgame and W. A. Goddard III, Phys. Rev. Lett. 54, 661 (1985)
152-Flexible d Basis Sets for Sc Through Cu, A. K.
Rappˇ, T. A. Smedley, and W. A. Goddard III, J. Phys. Chem. 85, 2607 (1981)
162-Titanacyclobutane: Structural Considerations,
A. K. Rappˇ and W. A. Goddard III, J. Am. Chem. Soc. 104, 297 (1982)
199-Dichlorotitanacyclopropane. The Structure and
Reactivity of a Metallacyclopropane, M. L. Steigerwald and W. A. Goddard III,
J. Am. Chem. Soc. 107, 5027 (1985)
228-Metallacyclobutadiene Versus
Metallatetrahedrane Structures for Cl3MoC3H3
Complexes, E. V. Anslyn, M. J. Brusich, and W. A. Goddard III, Organometallics 7, 98 (1988)
179-The Lower Electronic States of MoN, J. N.
Allison and W. A. Goddard III, Chem. Phys.
81, 263 (1983)
238-Early Versus Late Transition Metal-Oxo Bonds:
The Electronic Structure of VO+ and RuO+, E. A. Carter
and W. A. Goddard III, J. Phys. Chem. 92, 2109 (1988)
184-The Chromium Methylidene Cation: CrCH2+,
E. A. Carter and W. A. Goddard III, J. Phys. Chem. 88, 1485 (1984)
210-Electronic States of Chromium Carbene Ions
Characterized by High Resolution Translational Energy Spectroscopy, M. A.
Hanratty, E. A. Carter, J. L. Beauchamp, W. A. Goddard III, A. J. Illies, and
M. T. Bowers, Chem. Phys. Lett. 128, 239 (1986)
211-Bonding in Transition-Metal Methylene
Complexes: II. (RuCH2)+, A Complex Exhibiting Low-Lying
Triplet Methylidene-Like and Singlet Carbene-Like States, E. A. Carter and W.
A. Goddard III, J. Am. Chem. Soc. 108, 2180 (1986)
213-Bonding in Transition-Metal Methylene
Complexes: III Comparison of Cr and Ru Carbenes; Predictions of Stable LnM(CXY)
Systems, E. A. Carter and W. A. Goddard III, J. Am. Chem. Soc. 108, 4746 (1986)
251-Structures and Reactivity of Neutral and
Cationic Molybdenum Methylidene Complexes, E. V. Anslyn and W. A. Goddard III,
Organometallics 8, 1550 (1989)
311-Energetics of Third-Row Transition Metal
Methylidene Ions MCH+2 (M = La, Hf, Ta, W, Re, Os, Ir,
Pt, Au), K. K. Irikura and W. A. Goddard III, J. Am. Chem. Soc. 116, 8733 (1994)
203-Electron Correlation Effects in Ligand Field
Parameters and Other Properties of CuF2, S. Yu. Shashkin and W. A.
Goddard III, J. Phys. Chem. 90, 255 (1986)
225-The Bond Energy and Other Properties of the
Re-Re Quadruple Bond, D. C. Smith and W. A. Goddard III, J. Am. Chem. Soc. 109, 5580 (1987)
234-Theoretical Studies of Silicon-Containing
Molecules, D. S. Horowitz and W. A. Goddard III, J. Mol. Struct. (Theochem) 163, 207 (1988)
229-Thermochemistry of Silaethylene and
Methylsilylene from Experiment and Theory, S. K. Shin, K. K. Irikura, J. L.
Beauchamp, and W. A. Goddard III, J. Am. Chem. Soc. 110, 24 (1988)
258-Singlet-Triplet Energy Gaps in
Chlorine-Substituted Methylenes and Silylenes, S. K. Shin, W. A. Goddard III,
and J. L. Beauchamp, J. Phys. Chem. 94,
6963 (1990)
262-Singlet-Triplet Energy Gaps in
Fluorine-Substituted Methylenes and Silylenes, S. K. Shin, W. A. Goddard III,
and J. L. Beauchamp, J. Chem. Phys. 93,
4986 (1990)
277-Inequivalence of Equivalent Bonds; Symmetry
Breaking in Co(CH3)2+, J. K. Perry, W. A. Goddard III, and G. Ohanessian, J.
Chem. Phys. 97, 7560 (1992)
292-Molecular Complexes of Small Alkanes with Co+,
J. K. Perry, G. Ohanessian, and W. A. Goddard III, J. Phys. Chem. 97, 5238 (1993)
319-Experimental and Theoretical Studies of Co(CH4)x+
with x = 1-4, C. L. Haynes, P. B. Armentrout, J. K. Perry, and W. A. Goddard
III, J. Phys. Chem. 99, 6340 (1995)
305-Trends on Sc* - alkyl Bond Strengths, J. K.
Perry and W. A. Goddard III, J. Am. Chem. Soc. 116, 5013 (1994)
139-Bivalent Spectator Oxo Bonds in Metathesis and
Epoxidation of Alkenes, A. K. Rappˇ and W. A. Goddard III, Nature 285, 311 (1980)
138-Mechanism of Metathesis and Epoxidation in
Chromium and Molybdenum Complexes Containing Metal-Oxo Bonds, A. K. Rappˇ and
W. A. Goddard III, J. Am. Chem. Soc. 102,
5114 (1980)
169-Hydrocarbon Oxidation by High-Valent Group VI
Oxides, A. K. Rappˇ and W. A. Goddard III, J. Am. Chem. Soc. 104, 3287 (1982)
163-Olefin Metathesis. A Mechanistic Study of High-Valent Group
VI Catalysts, A. K. Rappˇ and W. A. Goddard III, J. Am. Chem. Soc. 104, 448 (1982)
190-Theoretical Studies of Oxidative Addition and
Reductive Elimination: H2 + Pt(PH3)2 Ø Pt(H)2(PH3)2, J.
J. Low and W. A. Goddard III, J. Am. Chem. Soc. 106, 6928 (1984)
191-Reductive Coupling of H-H, H-C, and C-C Bonds
from Pd Complexes, J. J. Low and W. A. Goddard III, J. Am. Chem. Soc. 106, 8321 (1984)
206-Theoretical Studies of Oxidative Addition and
Reductive Elimination. II. Reductive Coupling of H-H, H-C, and C-C
Bonds from Pd and Pt Complexes, J. J. Low and W. A. Goddard III,
Organometallics 5, 609 (1986)
207-Geometrical Characteristics from Experiment
and Theory of Isostructural Complexes Involving Pd- and Pt-Methyl Bonds, J. M.
Wisner, T. J. Bartczak, J. A. Ibers, J. J. Low, and W. A. Goddard III, J. Am.
Chem. Soc. 108, 347 (1986)
214-Theoretical Studies of Oxidative Addition
and Reductive Elimination: III C-H
and C-C Reductive Coupling from Palladium and Platinum Bis(phosphine)
Complexes, J. J. Low and W. A. Goddard III, J. Am. Chem. Soc. 108, 6115 (1986)
299-Theoretical Studies of Ziegler-Natta
Catalysis: Structural Variations and Tacticity Control, E. Bierwagen, J. E.
Bercaw, and W. A. Goddard III, J. Am. Chem. Soc. 116, 1481 (1994)
304-Mechanism and Energetics for Dehydrogenation
of Methane by Gaseous Iridium Ions, J. K. Perry, G. Ohanessian, and W. A.
Goddard III, Organometallics 13,
1870 (1994)
402-Sigma-Bond Metathesis Reactions of Sc(OCD3)+2 with Water, Ethanol, and 1-Propanol: Measurements of Equilibrium Constants, Relative Bond Strengths, and Absolute Bond Strengths, K. C. Crellin, J. L. Beauchamp, W. A. Goddard III, S. Geribaldi, and M. Decouzon, Intl. J. Mass Spectro. 182/183, 121 (1999)
477. Stability and Thermodynamics of the
PtCI2 Type Catalyst for Activating Methane to Methanol: A Computational Study
Jeremy
Kua, Xin Xu, Roy A. Periana, and William A. Goddard III
Organometallics, 21,
511 (2001)
482. Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation
Francesco
Faglioni, Mario Blanco, William A. Goddard III, and Dennis Saunders
J. Phys. Chem. B, 106, 1714 (2002)
512.
Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A
Computational Study
Xin
Xu, Jeremy Kua, Roy A. Periana, and William A. Goddard III
Organometallics, 22, 2057 (2003)
515. Quantum mechanical - rapid prototyping applied to methane
activation
Richard P. Muller, Dean M. Philipp, and William A. Goddard III
Topics in Catalysis, 23,
81 (2003)
538. Mechanism of Ru(II)-catalyzed
olefin insertion and C-H activation from quantum chemical studies
Oxgaard J,
Goddard WA
Journal of
the American Chemical Society, 126 (2): 442-443 (2004)
540. Mechanism of homogeneous
Ir(III) catalyzed regioselective arylation of olefins
Oxgaard J,
Muller RP, Goddard WA, Periana RA
Journal of the American Chemical
Society, 126 (1): 352-363 (2004)
541.
Substituent effects and nearly degenerate transition states: Rational design of
substrates for the tandem Wolff-Cope reaction
Su JT,
Sarpong R, Stoltz BM, Goddard WA
Journal of
the American Chemical Society, 126 (1): 24-25 (2004)
563. A computational model
relating structure and reactivity in enantioselective oxidations of secondary
alcohols by (-)-sparteine-Pd-II complexes
Nielsen RJ, Keith JM, Stoltz BM,
Goddard WA
Journal of The American Chemical
Society, 126 (25): 7967-7974 (2004)
564. The synthesis of symmetrical
bis-1,2,5-thiadiazole ligands
Philipp DM, Muller R, Goddard WA,
Abboud KA, Mullins MJ, Snelgrove RV, Athey PS
Tetrahedron Letters, 45 (28): 5441-5444 (2004)
569. Selective Oxidation of Methane to
Methanol Catalyzed, with C-H Activation, by Homogeneous, Cationic Gold
Jones CJ, Doug T, Ziatdinov VR,
Periana RA, Nielsen RJ, Oxgaard J, Goddard WA
Angewandte Chemie Internatioal
Edition, 43: 2-5 (2004)
580. Selective oxidation of
methane to methanol catalyzed, with C-H activation, by homogeneous, cationic
gold
Jones CJ, Taube D, Ziatdinov VR,
Periana RA, Nielsen RJ, Oxgaard J, Goddard WA
Angewandte Chemie-International
Edition, 43 (35): 4626-4629 (2004)
581. Mechanistic analysis of
hydroarylation catalysts
Oxgaard J, Periana RA, Goddard WA
Journal Of The American Chemical
Society, 126 (37): 11658-11665 (2004)
589. Selective oxidation of CH4 to
CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study
Xu X, Fu G, Goddard WA, Periana RA
Natural Gas Conversion Vii Studies
In Surface Science And Catalysis, 147:
499-504 (2004)
590. Hydrogen storage in LiAlH4:
Predictions of the crystal structures and reaction mechanisms of intermediate
phases from quantum mechanics
Kang
JK, Lee JY, Muller RP, Goddard WA
Journal of Chemical Physics, 121 (21): 10623-10633 (2004) THIS IS THE SAME AS 586
592. Copolymerization studies
of vinyl chloride and vinyl acetate with ethylene using a transition-metal
catalyst
Boone HW, Athey PS, Mullins MJ,
Philipp D, Muller R, Goddard WA
Journal of The American Chemical Society, 124 (30): 8790-8791 (2002)
92-Methanation of CO over Ni Catalyst: A
Theoretical Study, W. A. Goddard III, S. P. Walch, A. K. Rappˇ, T. H. Upton,
and C. F. Melius, J. Vac. Sci. Technol.
14, 416 (1977)
217-Methylidene Migratory Insertion into an Ru-H
Bond, E. A. Carter and W. A. Goddard III, J. Am. Chem. Soc. 109, 579 (1987)
236-Modeling Fischer-Tropsch Chemistry: The
Thermochemistry and Insertion Kinetics of ClRuH(CH2), E. A. Carter
and W. A. Goddard III, Organometallics 7,
675 (1988)
241-The Surface Atomic Oxyradical Mechanism for
Ag-Catalyzed Olefin Epoxidation, E. A. Carter and W. A. Goddard III, J. Catal. 112, 80 (1988)
245-Chemisorption of Oxygen, Chlorine, Hydrogen,
Hydroxide, and Ethylene on Silver Clusters: A Model for the Olefin Epoxidation
Reaction, E. A. Carter and W. A. Goddard III, Surf. Sci. 209, 243 (1989)
195-Oxidative Dehydrogenation of Methanol to
Formaldehyde, J. N. Allison and W. A. Goddard III, J. Catal. 92, 127 (1985)
196-Active Sites on Molybdate Surfaces,
Mechanistic Considerations for Selective Oxidation and Ammoxidation of
Propene, J. N. Allison and W. A. Goddard III, ACS Symposium Series No. 279 "Solid State Chemistry in
Catalysis," R. K. Grasselli and J. F. Brazdil, Eds. (American Chemical
Society, Washington, DC, 1985) pp. 23-36.
449-Methane Partial Oxidation in
Iron Zeolites: Theory versus Experiment, P. P. Knops-Gerrits and W. A. Goddard
III, J. Mol. Catal. A 166, 135
(2001)
460. Selective oxidation and ammoxidation of propene on bismuth
molybdates, ab initio calculations
Yunhee Jang and W. A. Goddard III
Topics in Catalysis, 15,
273 (2001)
469. Atomic-Level Simulation and Modeling of Biomacromoleculars
Nagarajan Vaidehi and William A. Goddard
III
Computational Modeling of Genetic and Biochemical Networks (Book),
Chapter 6, 161 (2001) Editor: James
M. Bower and Hamid Bolouri.
Publisher: The MIT Press
502. Mechanism
of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from
DFT Calculations on Model Clusters
Yun Hee Jang and William A. Goddard III
J. Phys. Chem. B, 106, 5997 (2002)
246-Starburst Dendrimers 5: Molecular Shape
Control, A. M. Naylor, W. A. Goddard III, G. E. Kiefer, and D. A. Tomalia, J.
Am. Chem. Soc. 111, 2339 (1989)
248-Application of Simulation and Theory to
Biocatalysis and Biomimetics, A. M. Naylor and W. A. Goddard III, in
Biocatalysis and Biomimetics ACS Symposium Series 392, J. D. Burrington and D.
S. Clark, Eds. (ACS, Washington, DC, 1989), Chapter 6, pp. 65-87.
255-Starburst Dendrimers: Molecular Level Control
of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to
Macroscopic Matter, D. A. Tomalia, A. M. Naylor, and W. A. Goddard III, Angew.
Chem. Int. Ed. Engl. 29, 138-175
(1990)
370-Dynamics of Bengal Rose Encapsulated in the
Meijer Dendrimer Box, P. Miklis, T. Cagin, and W. A. Goddard III, J. Am. Chem.
Soc. 119, 7458 (1997)
398-Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions, M. S. Diallo, L. Balogh, A. Shafagati, J. H. Johnson Jr., W. A. Goddard III, and D. A. Tomalia, Environ. Sci. & Tech. 33, 820 (1999)
413-Recent Advances in Simulation of Dendritic Polymers, T. Cagin, P. J. Miklis, G. Wang, G. Zamanakos, R. Martin, H. Li, D. T. Mainz, N. Vaidehi, and W. A. Goddard III, Mat. Res. Soc. Symp. Proc. 543, 299 (1999)
438-Molecular
Modelling of Dendrimers for Nanoscale Applications,
T. Cagin, G. Wang, R. Martin, N. Breen, and W. A. Goddard III, Nanotech. 11, 77
(2000)
464. Multiscale modeling and simulation methods with applications
to dendritic polymers
T. Cagin, GF Wang, R. Martin, G.
Zamanakos, N. Vaidehi, DT Mainz and W. A. Goddard III
Computational and Theoretical Polymer Science, 11, 345 (2001)
545. Efficiency of various
lattices from hard ball to soft ball: Theoretical study of thermodynamic
properties of dendrimer liquid crystal from atomistic simulation
Li YY, Lin ST, Goddard WA
Journal of
The American Chemical Society, 126 (6): 1872-1885 (2004)
553. Dendritic chelating agents. 1. Cu(II)
binding to ethylene diamine core poly(amidoamine) dendrimers in aqueous
solutions
Diallo MS, Christie S, Swaminathan P, Balogh L, Shi XY, Um W, Papelis C, Goddard WA, Johnson JH
LANGMUIR,
20 (7): 2640-2651 (2004)
566. Thermodynamic stability of
Zimmerman self-assembled dendritic supramolecules from atomistic molecular
dynamics simulations
Lin ST, Jang SS, Cagin T, Goddard
WA
Journal of Physical Chemistry B, 108 (28): 10041-10052 (2004)
573. Structure of PAMAM
dendrimers: Generations 1 through 11
Maiti PK, Cagin T, Wang GF,
Goddard WA
Macromolecules, 37 (16): 6236-6254 (2004)
263-Mechanical Properties and Force Field
Parameters for Polyethylene Crystal, N. Karasawa, S. Dasgupta, and W. A.
Goddard III, J. Phys. Chem. 95, 2260
(1991)
280-Thermodynamic and Elastic Properties of
Polyethylene at Elevated Temperatures, T. Cagin, N. Karasawa, S. Dasgupta and
W. A. Goddard III, Mat. Res. Soc. Symp. Proc. 278, 61 (1992)
278-Force Fields, Structures, and Properties of
Poly(vinylidene fluoride) Crystals, N. Karasawa and W. A. Goddard III,
Macromolecules 25, 7268 (1992)
334-Dielectric Properties of Poly(vinylidene
fluoride) From Molecular Dynamics Simulations, N. Karasawa and W. A. Goddard
III, Macromolecules 28, 6765 (1995)
295-Polyoxymethylene: The Hessian Biased Force
Field for Molecular Dynamics Simulations, S. Dasgupta, K. A. Smith, and W. A. Goddard
III, J. Phys. Chem. 97, 10891 (1993)
335-Hessian Biased Force Field for Polysilane
Polymers, C. B. Musgrave, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. 99, 13321 (1995)
353-Crystal Structures and Properties of Nylon
Polymers from Theory, S. Dasgupta, W. B. Hammond, and W. A. Goddard III, J. Am.
Chem. Soc. 118, 12291 (1996)
473. Conformational Analysis of Aqueous Pullulan Oligomers: An
Effective Computational Approach
J. H. -Y. Liu, K. A. Brameld, D. A. Brant, and W. A. Goddard III
Polymer, 43, 509 (2002)
499. Nylon 6 Crystal Structures, Folds, and
Lamellae from Theory
Youyong Li and William A. Goddard III
Macromolecules, 35,
8440 (2002)
508. Crystal Structure and Properties of
N6/AMCC Copolymer from Theory and Fiber XRD
Youyong Li and William A. Goddard III
Macromolecules, 36,
900-907 (2003)
516. Effect of cyclic chain architecture on properties of dilute
solutions of polyethylene from molecular dynamics simulations
Seung Soon Jang, Tahir Cagin, and William A. Goddard III
Journal of Chemical
Physics, 119, 1843-1854 (2003)
531. The source of helicity in perfluorinated
N-alkanes
Jang SS, Blanco M,
Goddard WA, Caldwell G, Ross RB
Macromolecules, 36 (14): 5331-5341 (2003)
300-The Valence Bond Charge Transfer Exciton Model
for Predicting Nonlinear Optical Properties (Hyperpolarizabilities and
Saturation Length) of Polymeric Materials, D. Lu, G. Chen, and W. A. Goddard
III, J. Chem. Phys. 101, 4920 (1994)
301-The Valence Bond Charge Transfer Solvation
Model for the Nonlinear Optical Properties of Charge Transfer Organic Molecules
in Polar Solvents, G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 101, 5860 (1994)
307-Hyperpolarizabilities of Push-Pull Polyenes - Molecular Orbital and Valence Bond Charge Transfer Models, J. W. Perry, S. R. Marder, F. Meyers, D. Lu, G. Chen, W. A. Goddard III, J-L. Brˇdas, and B. M. Pierce, Am. Chem. Soc., 1995 ACS Symposium on Polymers for Second-Order Nonlinear Optics, G. A. Lindsay and K. D. Singer, Eds., Chapter 3, pg. 45 (1995)
313-Valence-Bond Charge-Transfer Model for
Nonlinear Optical Properties of Charge-Transfer Organic Molecules, D. Lu, G.
Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 116, 10679 (1994)
320-Valence Bond Charge Transfer Theory for
Predicting Nonlinear Optical Properties of Organic Materials, W. A. Goddard
III, D. Lu, G. Chen, and J. W. Perry, Am. Chem. Soc., 1994 ACS Symposium Series
on Computer-Aided Molecular Design; Applications in Agrochemicals, Materials,
and Pharmaceuticals, C. H. Reynolds, M. K. Holloway, and H. K. Cox Eds.,
Chapter 25, pg. 341 (1995)
333-Ab Initio Predictions of Large
Hyperpolarizability Push-Pull Polymers. Julolidinyl-n-isoxazolone and Julolidinyl-n-N,N'-diethylthiobarbituric
Acid, D. Lu. B. Marten, Y. Cao, M. N. Ringnalda, R. A. Friesner, and W. A.
Goddard III, Chem. Phys. Lett. 242,
543 (1995)
346-Saturation of the Second Hyperpolarizability for Polyacetylenes, D. Lu, B. Marten, M. Ringnalda, R. A. Friesner, and W. A. Goddard III, Chem. Phys. Lett. 257, 224 (1996)
510. 3-D structural Modeling of Humic Acids Through Experimental
Characterization, Computer Assisted Structure Elucidation and Atomistic
Simulation
Diallo, M. S.; Simpson, A.; Faulon, J. L.; Gassman, P.; Goddard,
W. A. III; Johnson, J. H. Jr. and Hatcher, P. G..
Environmental Science and Technology, 37, 1783 (2003)
562. Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations
Deng WQ, Goddard WA
Journal of Physical Chemistry B, 108 (25): 8614-8621 (2004)
577. Density functional
theory and molecular dynamics studies of the energetics and kinetics of
electroactive polymers: PVDF and P(VDF-TrFE)
Su HB, Strachan A, Goddard WA
Physical Review B, 70 (6): Art. No. 064101 (2004)
82-The Peroxy Radical Model for the Chemisorption
of O2 Onto Silicon Surfaces, W. A. Goddard III, A. Redondo, and T.
C. McGill, Solid State Comm. 18, 981
(1976)
120-Theoretical Studies of Si and GaAs Surfaces
and Initial Steps in the Oxidation, W. A. Goddard III, J. J. Barton, A.
Redondo, and T. C. McGill, J. Vac. Sci. Technol. 15, 1274 (1978)
130-Reconstruction and Oxidation of the GaAs(110)
Surface, J. J. Barton, W. A. Goddard III, and T. C. McGill, J. Vac. Sci.
Technol. 16, 1178 (1979)
131-Study of Surfaces and Interfaces Using Quantum
Chemistry Techniques, W. A. Goddard III and T. C. McGill, J. Vac. Sci. Technol. 16, 1308 (1979)
155-Oxidation of Silicon Surfaces, A. Redondo, W.
A. Goddard III, C. A. Swarts, and T. C. McGill, J. Vac. Sci. Technol. 19, 498 (1981)
89-Relaxation of (111) Silicon Surface Atoms from
Studies of Si4H9 Clusters, A. Redondo, W. A. Goddard III,
T. C. McGill, and G. T. Surratt, Solid State Comm. 20, 733 (1976) and Solid State Comm. 21, 991 (1977)
136-Chemisorption of Oxygen and Aluminum on the
GaAs (110) Surface from Ab Initio Theory, J. J. Barton, C. A. Swarts, W. A.
Goddard III, and T. C. McGill, J. Vac. Sci. Technol. 17, 164 (1980)
142-Chemisorption of Al and Ga on the GaAs(110)
Surface, C. A. Swarts, J. J. Barton, W. A. Goddard III, and T. C. McGill, J.
Vac. Sci. Technol. 17, 869 (1980)
194-Donor-Acceptor Oxo Bonds to N, P, As, and Sb
States of III-V Semiconductors, R. Chang and W. A. Goddard III, Surf. Sci. 149, 341 (1985)
340-The Surface-Radical Surface-Olefin Recombination Step for CVD Growth of Diamond. Calculation of the Rate Constant from First Principles, C. B. Musgrave, S. J. Harris, and W. A. Goddard III, Chem. Phys. Lett. 247, 359 (1996)
359-Nonthermally Accessible Phase for CO on the
Si(100) Surface, D. Hu, W. Ho, X. Chen, S. Wang, and W. A. Goddard III, Phys.
Rev. Lett. 78, 1178 (1997)
143-Theoretical Studies of the Reconstruction of
the (110) Surface of III-V and II-VI Semiconductor Compounds, C. A. Swarts, W.
A. Goddard III, and T. C. McGill, J. Vac. Sci. Technol. 17, 982 (1980)
157-Reconstruction of the (110) Surface of III-V
Semiconductor Compounds, C. A. Swarts, T. C. McGill, and W. A. Goddard III,
Surf. Sci. 110, 400 (1981)
189-Reconstruction of the (110) Surfaces for III-V
Semiconductors; Five Systems Involving In or Sb, R. Chang and W. A. Goddard
III, Surf. Sci. 144, 311 (1984)
154-Core to Surface Excitations on GaAs(110), C.
A. Swarts, W. A. Goddard III, and T. C. McGill, J. Vac. Sci. Technol. 19, 360 (1981)
156-Geometry of the Abrupt (110) Ge/GaAs
Interface, C. A. Swarts, W. A. Goddard III, and T. C. McGill, J. Vac. Sci.
Technol. 19, 551 (1981)
159-Electronic Structure of Steps on (111) Silicon
Surfaces from Theoretical Studies of Finite Clusters, A. Redondo, W. A. Goddard
III, and T. C. McGill, Phys. Rev. B 24,
6135 (1981)
170-Summary Abstract: Mott Insulator Model of the
Si(111)-(2«1)
Surface, A. Redondo, W. A. Goddard III, and T. C. McGill, J. Vac. Sci. Technol. 21, 328 (1982)
172-Mott Insulator Model of the Si(111)-(2«1) Surface, A. Redondo, W. A. Goddard III, and T.
C. McGill, J. Vac. Sci. Technol. 21,
649 (1982)
178-The Mott Insulator Model of the Si(111)-(2«1) Surface, A. Redondo, W. A. Goddard III, and T.
C. McGill, Surf. Sci. 132, 49 (1983)
171-Electronic Correlation and the Si(100)
Surface: Buckling Versus Nonbuckling, A. Redondo and W. A. Goddard III, J. Vac.
Sci. Technol. 21, 344 (1982)
101-The Neutral Vacancy in Silicon and Diamond:
Generalized Valence Bond Studies, G. T. Surratt and W. A. Goddard III, Solid
State Comm. 22, 413 (1977)
121-Electronic States of Silicon Vacancy: I.
Covalent States, G. T. Surratt and W. A. Goddard III, Phys. Rev. B 18, 2831 (1978)
522. Catalytic role of boron atoms in
self-interstitial clustering in Si
Gyeong S. Hwang and William A. Goddard
III
Applied Physics Letters, 83, 1047-1049 (2003)
525. Shouldering in B diffusion profiles in Si:
Role of di-boron diffusion
Gyeong S. Hwang and William A. Goddard
III
Applied Physics Letters, 83, 3501-3503 (2003)
D.4
Growth and Thinfilms
472-Gas phase and surface kinetic processes in polycrystalline
silicon hot-wire chemical vapor deposition
Holt JK, Swiatek M, Goodwin DG, R. Muller, William A. Goddard III
and HA Atwater
THIN SOLID FILMS, 395, 29 (2001)
485-Diffusion of the Diboron Pair in
Silicon
Gyeong S. Hwang and William A. Goddard
III
Phys. Rev. Lett., 89, 0555901 (2002)
270-Scanning Tunneling Microscopy of DNA -
Atom-Resolved Imaging, General Observations and Possible Contrast Mechanism, M.
G. Youngquist, R. J. Driscoll, T. R. Coley, W. A. Goddard III, and J. D.
Baldeschwieler, J. Vac. Sci. B 9, 1304 (1991)
271-Theoretical Interpretation of Scanning
Tunneling Microscopy Images: Application to the Molybdenum-Disulfide Family of
Transition-Metal Dichalcogenides, T. R. Coley, W. A. Goddard III, and J. D.
Baldeschwieler, J. Vac. Sci. B 9, 470 (1991)
367-Theoretical Description of the STM Images of
Alkanes and Substituted Alkanes Adsorbed on Graphite, F. Faglioni, C. L.
Claypool, N. S. Lewis, and W. A. Goddard III, J. Phys. Chem. B. 101, 5996 (1997)
368-Source of Image Contrast in STM Images of
Functionalized Alkanes on Graphite: A Systematic Functional Group Approach, C.
L. Claypool, F. Faglioni, W. A. Goddard III, H. B. Gray, N. S. Lewis, and R. A.
Marcus, J. Phys. Chem. B. 101, 5978
(1997)
417-Tunneling Mechanism Implications from an Scanning Tunneling Microscopy Study of H3C(CH2)15HC=C=CH(CH2)15CH3 on Graphite and C14H29OH on MoS2, C. L. Claypool, F. Faglioni, W. A. Goddard III, and N. S. Lewis, J. Phys. Chem. B 103, 7077 (1999)
423-Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite, C. L. Claypool, F. Faglioni, A. J. Matzger, W. A. Goddard III, and N. S. Lewis, J. Phys. Chem. B. 103, 9690 (1999)
579. Influence of elastic
deformation on single-wall carbon nanotube atomic force microscopy probe
resolution
Shapiro IR, Solares SD, Esplandiu
MJ, Wade LA, Goddard WA, Collier CP
Journal of Physical Chemistry B, 108 (36): 13613-13618 (2004)
350-The Self-Assembled Monolayer Mechanism of Corrosion Inhibition for Iron Surfaces, S. Ramachandran, B. L. Tsai, M. Blanco, H. J. Chen, Y. Tang, and W. A. Goddard III, in New Techniques for Characterizing Corrosion and Stress Corrosion, R. H. Jones and D. R. Baer Eds., The Minerals, Metals & Materials Society, pp. 117 (1996)
355-Self-Assembled Monolayer Mechanism for
Corrosion Inhibition of Iron by Imidazolines, S. Ramachandran, B-L. Tsai, M.
Blanco, H. Chen, Y. Tang, and W. A. Goddard III, Langmuir 12, 6419 (1996)
356-Atomistic Simulations of Oleic Imidazolines
Bound to Ferric Clusters, S. Ramachandran, B-L. Tsai, M. Blanco, H. Chen, Y.
Tang, and W. A. Goddard III, J. Phys. Chem. 101, 83 (1997)
376-Activated Complex Theory of Barite Scale Control Processes, M. Blanco, Y. Tang, P. Shuler, and W. A. Goddard III, J. Mol. Engrg. 7, 491 (1997)
351-Structures, Vibrations, and Force Fields of
Dithiophosphate Wear Inhibitors from Ab Initio Quantum Chemistry, S. Jiang, S.
Dasgupta, M. Blanco, R. Frazier, E. S. Yamaguchi, Y. Tang, and W. A. Goddard
III, J. Phys. Chem. 100, 15760
(1996)
372-The SAM Model for Wear Inhibitor Performance
of Dithiophosphates on Iron Oxide, S. Jiang, R. Frazier, E. S. Yamaguchi, M.
Blanco, S. Dasgupta, Y. Zhou, T. Cagin, Y. Tang, and W. A. Goddard III, J.
Phys. Chem. B 101, 7702 (1997)
408-Simulation and Experiments on Friction and Wear of Diamond: A Materials for MEMS and NEMS Application, T. Cagin, J. Che, M. N. Gardos, A. Fijany, and W. A. Goddard III, Nanotech. 10, 278 (1999)
411-Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide, T. Cagin, Y. Zhou, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard III, Mat. Res. Soc. Symp. Proc, 543, 79 (1999)
431-Application of the Self-Assembled Monolayer (SAM) Model
to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors, Y. Zhou, S.
Jiang, T. Cagin, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard
III, J. Phys. Chem. A 104, 2508 (2000)
468. Structural and dynamics properties of hexadecane lubricants
under shear flow in a confined geometry
Y. Zhou, T. Cagin, E. S. Yamaguchi, A. Ho,
R. Frazier, Y. Tang and W. A. Goddard III
Am. Chem. Soc. Symposium Series 789, Solid-Liquid Interface Theory,
Chapter 12, 158 (2001) Editor: J. Woods Halley. Publisher: Oxford University Press
475. First Principles Multiscale Modeling of
Physico-Chemical Aspects of Tribology
William
A. Goddard III*, Tahir Cagin, Yue Qi, Yanhua Zhou, and Jianwei Che
Tribology Research: From Model Experiment
to Industrial Problem, (Book) pp15-33
Editors: G. Dalmaz,
A.A. Lubrecht, D. Dowson, M. Priest, Elsevier, Amsterdam
501. Friction anisotropy at Ni(100)/(100)
interfaces: Molecular dynamics studies
Yue
Qi, Yang-Tse Cheng, Tahir Cagin and William A.
Goddard III
Physical Review B, 66, 085420
(2002)
546. Adhesion and
nonwetting-wetting transition in the Al/alpha-Al2O3 interface
Zhang Q, Cagin T, van Duin A,
Goddard WA, Qi Y, Hector LG
Physical Review B, 69 (4): art. no. 045423 (2004)
435-Thermodynamic
Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted
Structure Elucidation and Atomistic Simulations, M. S. Diallo, T. Cagin, J. L.
Faulon, and W. A. Goddard III, in Aspaltenes and Asphalts, 2. Developments in Petroleum Science, 40 B, T. F. Yen and G. V.
Chilingarian, Editors (Elsevier Science B. V. 2000) Chapter 5, pp. 103-127
571. Thermodynamic properties of
asphaltenes through computer assisted structure elucidation and atomistic simulations.
1. Bulk Arabian light asphaltenes
Diallo MS, Strachan A, Faulon JL,
Goddard WA
Petroleum
Science And Technology, 22 (7-8): 877-899 (2004)
572. Molecular dynamics study of a
surfactant-mediated decane-water interface: Effect of molecular architecture of
alkyl benzene sulfonate
Jang SS, Lin ST, Maiti PK, Blanco
M, Goddard WA, Shuler P, Tang YC
Journal of Physical Chemistry B, 108 (32): 12130-12140 (2004)
201-New Concepts of Bonding in Nonperiodic
Metallic Systems, M. H. McAdon and W. A. Goddard III, J. Non-Cryst. Solids 75, 149 (1985)
202-New Concepts of Metallic Bonding Based on
Valence Bond Ideas, M. H. McAdon and W. A. Goddard III, Phys. Rev. Lett. 55, 2563 (1985)
218-Generalized Valence Bond Studies of Metallic
Bonding: Naked Clusters and Applications to Bulk Metals, M. H. McAdon and W. A.
Goddard III, J. Phys. Chem. 91, 2607
(1987)
230-Charge Density Waves, Spin Density Waves, and
Peierls Distortions in One-Dimensional Metals: I. Hartree-Fock Studies of Cu, Ag, Au, Li,
and Na, M. H. McAdon and W. A. Goddard III, J. Chem. Phys. 88, 277 (1988)
235-Charge Density Waves, Spin Density Waves, and
Peierls Distortions in One-Dimensional Metals: II. Generalized Valence Bond
Studies of Cu, Ag, Au, Li, and Na, M. H. McAdon and W. A. Goddard III, J. Phys.
Chem. 92, 1352 (1988)
254-Interstitial-Electron Model for Lattice
Dynamics in fcc Metals, M. Li and W. A. Goddard III, Phys. Rev. B 40, 12155 (1989)
289-Phenomenological Many-Body Potentials from the
Interstitial Electron Model.
I. Dynamic Prop-erties of
Metals, M. Li and W. A. Goddard III, J. Chem. Phys. 98, 7995 (1993)
459. Melting and crystallization in Ni nanoclusters: The mesoscale
regime
Y. Qi, Cagin T, Johnson WL and W. A. Goddard III
J. Chem. Phys. 115, 385 (2001)
396-Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals: Cu-Ag and Cu-Ni, Y. Qi, T. Cagin, Y. Kimura, and W. A. Goddard III, Phys. Rev. B 59, 3527 (1999)
404-Strain Rate Induced Amorphization in Metallic Nanowires, H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W. L. Johnson, and W. A. Goddard III, Phys. Rev. Lett. 82, 2900 (1999)
419-Calculation of Mechanical Thermodynamic and Transport Properties of Metallic Glass Formers, T. Cagin, Y. Kimura, Y. Qi, H. Li, H. Ikeda, W. J. Johnson, and W. A. Goddard III, Mat. Res. Soc. Symp. Proc. 554, 43 (1999)
420-Deformation Behavior of FCC Crystalline Metallic Nanowires Under High Strain Rates, Y. Qi, H. Ikeda, T. Cagin, K. Samwer, W. L. Johnson, and W. A. Goddard III, Mat. Res. Soc. Symp. Proc. 554, 367 (1999)
480-Molecular Dynamics
4Simulations of Supercooled Liquid Metals and Glasses
H.
J. Lee, Y. Qi, T. Cagin, A. Strachan, W. A. Goddard and W. L. Johnson
MRS Fall 2000
Proceedings, 622, Wide-Bandgap
Electronic Devices
Editors R. J. Shul, F. Ren, M. Murakami, and W. Pletschen (2000)
487-Viscosities of liquid metal alloys
from nonequilibrium molecular dynamics
Yue Qi, Tahir Cagin, Yoshitaka Kimura
and William A. Goddard III
Journal of
Computer-Aided Materials Design, 8,
223 (2001)
494-Molecular Dynamics Simulations of
Glass Formation and Crystallization in Binary Liquid Metals
Hyon-Jee Lee, Tahir cagin and William A.
Goddard III
567. First principles force field
for metallic tantalum
Strachan A, Cagin T, Gulseren O,
Mukherjee S, Cohen RE, Goddard WA
Modelling and Simulation in Materials Science and
Engineering, 12 (4): S445-S459 (2004)
446-Critical Behavior in Spallation Failure of Metals, A. Strachan, T. Cagin, and W. A. Goddard III, Phys. Rev. B 63, 060103 (2001)
457. Large Scale Atomistic Simulations of
Screw Dislocation Structure, Annihilation and Cross-Slip in FCC Ni
Y. Qi, A. Strachan, T. Cagin, and W. A. Goddard III
Mat. Sci. and Engrg. A 309,
156 (2001)
458. Molecular Dynamics
Simulations of 1/2 a (111) Screw Dislocation in Ta
G. F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III
Mat. Sci. and Engrg. A 309,
133 (2001)
479-Atomistic
Simulation of kinks for 1/2 a <111> screw Dislocation in Ta
G.
F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III
MRS Spring 2001
Proceedings "Materials Theory and Modeling--Bridging Over Multiple-Length
and Time Scales", Eds. V. Bulatov, F. Cleri, L. Colombo, L. Lewis and N.
Mousseau (2001)
488-Crack propagation in a Tantalum nano-slab
Alejandro Strachan, Tahir Cagin and
William A. Goddard III
Journal of Computer-Aided Materials
Design, 8,
151 (2001)
489-Kinks in the a/2<111> screw
dislocation in Ta
Guofeng
Wang, Alejandro Strachan, Tahir Cagin and William A. Goddard III
Journal of Computer-Aided Materials
Design, 8,
117 (2001)
493-A multiscale approach for modeling
crystalline solids
Alberto M. Cuitino, Laurent Stainier,
Guofeng Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard III and
Michael Ortiz
Journal of Computer-Aided
Materials Design, 8, 127 (2001)
497. The MSXX Force Field for the Braium
Sulfate-Water Interface
Yun Hee Jiang, Xiao Yan Chang, Mario
Blanco, Sungu Hwang, Yongchun Tang, Patrick Shuler, and William A. Goddard III
J. Phys. Chem. B, 106,
9951 (2002)
498. Prediction of structure and function of
G protein-coupled receptors
Nagarajan Vaidehi, Wely B. Floriano,
Rene Trabanino, Spencer E. Hall, Peter Freddolino, Eun Jung Choi, Georgios
Zamanakos, and William A. Goddard III
PNAS, 99,
12623 (2002)
511 . Role of core polarization curvature of screw dislocations in
determining the Peierls stress in bcc Ta - a mew criterion for designing high
performance materials
Guofeng Wang, Alejandro Strachan, Tahir Cagin, and William A.
Goddard III
Physical Review B, 67(14),
140101 (2003)
517. Ab initio and finite-temperature
molecular dynamics studies of lattice resistance in tantalum
D. E. Segall, Alejandro Strachan and
William A. Goddard III
Physical
Review B, 68, 014104
(2003)
539. Atomistic simulations of
kinks in 1/2a < 22111 > screw dislocations in bcc tantalum
Wang GF,
Strachan A, Cagin T, Goddard WA
Physical
Review B, 68 (22): art. no. 224101 (2003)
568. Calculating the Peierls
energy and Peierls stress from atomistic simulations of screw dislocation dynamics:
application to bcc tantalum
Wang GF, Strachan A, Cagin T,
Goddard WA
Modelling and Simulation in Materials Science and Engineering, 12
(4): S371-S389 (2004)
519. Embedding method to simulate single atom
adsorption: Cu on Cu(100)
T. Jacob, W. A. Goddard III, J. Anton,
C. Sarpe-Tudoran, and B. Fricke
The Euopean Physical Journal D, 24,
61-64 (2003)
520. Chemisorption of Atomic Oxygen on
Pt(111) from DFT Studies of Pt-Clusters
Timo Jacob, Richard P. Muller, and William A. Goddard III
The Journal of Physical Chemistry B, 107,
9465-9476 (2003)
544. Chemisorption of atomic
oxygen on Pt(111) and Pt/Ni(111) surfaces
Jacob T, Merinov BV, Goddard WA
Chemical
Physics Letters, 385 (5-6): 374-377 (2004)
570. Agostic interactions and
dissociation in the first layer of water on Pt(111)
Jacob T, Goddard WA
Journal of The American Chemical Society, 126 (30): 9360-9368 (2004)
523. Maximum superheating and
undercooling: Systematics, molecular dynamics
simulations, and dynamic experiments
Sheng-Nian Luo, Thomas J. Ahrens, Tahir
Cagin, Alejandro Strachan, William A. Goddard III and Damian C. Swift
Physical Review B, 68, 134206 (2003)
534. Criteria for formation of metallic
glasses: The role of atomic size ratio
Lee HJ, Cagin T,
Johnson WL, Goddard WA
Journal of Chemical Physics, 119 (18): 9858-9870 (2003)
204-Optical Spectrum and Jahn-Teller Splitting of
Cu++ Sites in K2CuF4 Based on Ab Initio
Studies of [CuF6]4- Clusters, S. Yu. Shashkin and W. A.
Goddard III, Phys. Rev. B 33, 1353 (1986)
279-The Hessian Biased Force Field for Silicon
Nitride Ceramics; Predictions of Thermodynamic and Mechanical Properties for a- and b-Si3N4, J. A. Wendel and W.
A. Goddard III, J. Chem. Phys. 97,
5048 (1992)
321-Is Carbon Nitride Harder than Diamond? No, but
its Girth Increases When Stretched (Negative Poisson Ratio), Y. Guo and W. A.
Goddard III, Chem. Phys. Lett. 237,
72 (1995)
381-Pressure Induced Phase Transformations in Silica, T. Cagin, E. Demiralp, and W. A. Goddard III, in Microscopic Simulation of Interfacial Phenomena in Solids and Liquid, Materials Research Society Symposium Series 492, S. R. Phillpot, P. D. Bristowe, D. G. Stround, and J. R. Smith Editors, pg. 287 (1998)
384-New Interatomic Potentials for Silica, E. Demiralp. T. Cagin, N. T. Huff, and W. A. Goddard III, XVII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp. 11 (1998)
385-Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures, N. T. Huff, E. Demiralp, T. Cagin, and W. A. Goddard III, XVII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp. 61 (1998)
401-Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass, E. Demiralp, T. Cagin, and W. A. Goddard III, Phys. Rev. Lett. 82, 1708 (1999)
415-Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures, N. T. Huff, E. Demiralp, T. Cagin, and W. A. Goddard III, J. Non-Cryst. Solids 253, 133 (1999)
424-Phase Diagram of MgO from
Density-Functional Theory and Molecular Dynamics Simulations, A. Strachan, T.
Cagin, and W. A. Goddard III, Phys. Rev. B 60, 15084
(1999)
436-Theoretical
Simulations of Surface Relaxation for Perovskite Titanates, E. A. Kotomin, E.
Heifets, W. A. Goddard, P. W. M. Jacobs, and G. Borstel, in Defects and
Surface-Induced Effects in Advanced Perovskites, A. Krumins, G. Borstel, and D. Millers, Editors (2000 Kluwer Academic
Publishers) pp. 209-220
454. Reply to Comment
on Phase Diagram of MgO from Density-Functional Theory and Molecular Dynamics
Simulations
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. B 63, 096102 (2001)
491. Ab-initio
studies of pressure induced phase transitions in BaO
Mustafa
Uludogan, Tahir Cagin, Alejandro Strachan and William A. Goddard III
Journal of Computer-Aided Materials
Design, 8,
193 (2001)
495. Molecular dynamics modeling of stishovite
Sheng-Nian Luo, Tahir Cagin, Alejandro
Strachan, William A. Goddard III and Thomas J. Ahrens Earth and Planetary
Science Letters, 202, 147 (2002)
497. The MSXX Force Field for the Braium
Sulfate-Water Interface
Yun Hee Jiang, Xiao Yan Chang, Mario Blanco, Sungu Hwang, Yongchun Tang, Patrick Shuler, and
William A. Goddard III
J. Phys. Chem. B, 106,
9951 (2002)
496. Methane Activation by Transition-Metal
Oxides, MOx (M
= Cr, Mo, W; x=1,2,3)
Xin
Xu, F. Faglioni, and
William A. Goddard III
J. Phys. Chem
A, 106,
7171 (2002)
521. Atomistic simulations of the LaMnO3
(110) polar surface
E. A. Kotomin, E. Heifets, J. Maier and
W. A. Goddard III
Phys. Chem. Chem. Phys., 5,
4180-4184 (2003)
543. Ab initio calculations of the
SrTiO3 (110) polar surface
Heifets
E, Goddard WA, Kotomin EA, Eglitis RI, Borstel G
Physical Review B, 69
(3): art. no. 035408 (2004)
399-Theoretical Studies on VPI-5. 3. The MS-Q Force Field for Aluminophosphate Zeolites, O. Kitao, E. Demiralp. T. Cagin, S. Dasgupta, M. Mikami, K. Tanabe, and W. A. Goddard III, Comp. Mat. Sci. 14, 135 (1999)
429-The Structure of Water in Crystalline
Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman
Spectroscopy, NMR and Structural Modeling, P-P. Knops-Gerrits, H. Toufar, X-Y. Li, P. Grobet, R. A. Schoonheydt, P. A.
Jacobs, and W. A. Goddard III, J. Phys. Chem. A 104, 2410
(2000)
456-The MS-Q Force Field for Clay Minerals: Application to Oil Production,
S. Hwang, M. Blanco, E. Demiralp, T. Cagin, and W. A. Goddard III,
J. Phys. Chem. B 105, 4122 (2001)
474. Thermochemistry of Silicic Acid Deprotonation: Comparison of
Gas- Phase and Solvated DFT Calculations to Experiment
Sefcik, J., Goddard, W.A. III
Geomchimica et
Cosmochimica Acta, 65, Issue 24, (2001)
268-Prediction of Fullerene Packing in C60
and C70 Crystals, Y. Guo, N. Karasawa, and W. A. Goddard III, Nature 351, 464 (1991)
302-Catalytic Synthesis of Single-Layer Carbon
Nanotubes with a Wide Range of Diameters, C-H. Kiang, W. A. Goddard III, R.
Beyers, J. R. Salem, and D. S. Bethune, J. Phys. Chem. 98, 6612 (1994)
328-Effects of Catalyst Promoters on the Growth of
Single-Layer Carbon Nanotubes, C-H. Kiang, W. A. Goddard III, R. Beyers, J. R.
Salem, and D. S. Bethune, Mat. Res. Soc. Symp. Proc. 359, 69 (1995)
329-Carbon Nanotubes with Single-Layer Walls, C-H.
Kiang, W. A. Goddard III, and D. S. Bethune, Carbon 33, 903 (1995)
331-Catalytic Effects on Heavy Metals on the
Growth of Carbon Nanotubes and Nano-particles, C-H. Kiang, W. A. Goddard III,
R. Beyers, J. R. Salem, and D. S. Bethune, J. Phys. Chem. Solids 57, 35 (1995)
344-Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam, C-H. Kiang, W. A. Goddard III, R. Beyers, and D. S. Bethune, J. Phys. Chem. 100, 3749 (1996)
354-Novel Structures from Arc-Vaporized Carbon and
Metals: Single-Layer Carbon Nanotubes and Metallofullerenes, C.-H. Kiang, P. H.
M. van Loosdrecht, R. Beyers, J. R. Salem, D. S. Bethune, W. A. Goddard III, H.
C. Dorn, P. Burbank, and S. Stevenson, Surf. Rev. Lett. 3, 765 (1996)
345-Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes, C-H. Kiang and W. A. Goddard III, Phys. Rev. Lett. 76, 2515 (1996)
383-Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals, G. Gao, T. Cagin, and W. A. Goddard III, Phys. Rev. Lett. 80, 5556 (1998)
390-Energetics,
Structure, Mechanical, and Vibrational Properties of Single-Walled Carbon
Nanotubes, G. Gao, T. Cagin, and W. A. Goddard III, Nanotech. 9, 184 (1998)
414-Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential, J. Che, T. Cagin, and W. A. Goddard III, Nanotech. 10, 263 (1999)
437-Thermal
Conductivity of Carbon Nanotubes, J. Che, T. Cagin, and W. A. Goddard III,
Nanotech. 11, 65
(2000)
439-QM(DFT)
and MD Studies on Formation Mechanisms of C60
Fullerenes, X. Hua, T. Cagin, J. Che, and W. A. Goddard III, Nanotech. 11, 85
(2000)
476. Binding of Hydrophobic Organic Compounds to
Dissolved Humic Substances: A Predictive Approach Based on Computer Assisted
Structure Elucidation, Atomistic Simulations and Flory-Huggins Solution Theory.
Diallo, M.S., Faulon,
J.; Goddard, W. A. III. and Johnson, J H. Jr.
Humic Substances:
Structures, Models and Functions (Book) Special Publication 273, pp221-237. Editors: G. Davies and
E. A. Ghabbour, Publisher: Royal Society of Chemistry (2001)
269-Theoretical Studies of Hydrogen Abstraction
Tool for Nanotechnology, C. B. Musgrave, J. K. Perry, R. C. Merkle, and W. A.
Goddard III, Nanotech. 2, 187 (1991)
310-Resonant Tunneling Through Quantum-Dot Arrays,
Guanlong Chen, G. Klimeck, S. Datta, Guanhua Chen, and W. A. Goddard III, Phys.
Rev. B 50, 8035 (1994)
249-Research Opportunities on Clusters and
Cluster-Assembled Materials --- A Department of Energy, Council on Materials
Science Panel Report, R. P. Andres, R. S. Averback, W. L. Brown, L. E. Brus, W.
A. Goddard III, A. Kaldor, S. G. Louie, M. Moscovits, P. S. Peercy, S. J. Riley,
R. W. Siegel, F. Spaepen, and Y. Wang, J. Mater. Res. 4, 704 (1989)
391-Molecular
Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon
Pump, T. Cagin, A. Jaramillo-Botero, G. Gao, and W. A. Goddard III, Nanotech. 9, 143 (1998)
409-Computational Materials Chemistry at the Nanoscale, T. Cagin, J. Che, Y. Qi, Y. Zhou, E. Demiralp, G. Gao, and W. A. Goddard III, J. Nanoparticle 1, 51 (1999)
418-Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments, T. Cagin, J. Che, M. N. Gardos, and W. A. Goddard III, Mat. Res. Soc. Symp. Proc. 546, 109 (1999)
437-Thermal
Conductivity of Carbon Nanotubes, J. Che, T. Cagin, and W. A. Goddard III,
Nanotech. 11, 65
(2000)
438-Molecular
Modelling of Dendrimers for Nanoscale Applications,
T. Cagin, G. Wang, R. Martin, N. Breen, and W. A. Goddard III, Nanotech. 11, 77
(2000)
343-Atomistic Structure for Self-Assembled Monolayers of Alkanethiols on Au(111) Surfaces, J. Gerdy and W. A. Goddard III, J. Am. Chem. Soc. 118, 3233 (1996)
492. An NMR and Quantum Mechanical
Investigation of Solvent Effects on Conformational Euilibria of Butanedinitrile
David R. Kent, IV, Neelendu Dey, Fredric
Davidson, Francoise Gregoire, Krag A. Petterson, William A. Goddard III and John D. Roberts
JACS,
124,
9318 (2002)
500. An NMR and Quantum-Mechanical
Investigation of Tetrahydrofuran Solvent Effects on the Conformational
Equilibria of 1,4-Butanedioic Acid and Its Salts
David R. Kent, IV, Krag A. Petterson,
Francois Gregoire, Ethan Snyder-Frey, Linda J.
Hanely, Richard P. Muller, William A. Goddard III, and John D. Roberts.
JACS,
124,
4481 (2002)
528. Molecular simulation study of
the c(4x2) superlattice structure of alkanethiol self-assembled monolayers on
Au(111)
Zhang LZ, Goddard WA, Jiang SY
Journal of Chemical Physics, 117 (15): 7342-7349 (2002)
318-Free Energy and Surface Tension of Arbitrarily
Large Mackay Icosahedral Clusters, R. B. McClurg, R. C. Flagan, and W. A.
Goddard III, J. Chem. Phys. 102,
3322 (1995)
349-Thermodynamic Properties and Homogeneous Nucleation Rates for Surface-Melted Physical Clusters, R. B. McClurg, R. C. Flagan, and W. A. Goddard III, J. Chem. Phys. 105, 7648 (1996)
364-Influences of Binding Transitions on the
Homogeneous Nucleation of Mercury, R. B. McClurg, R. C. Flagan, and W. A.
Goddard III, in NanoStructured Materials, Vol. 9 (Elsevier Science Ltd., 1997)
pp. 53-61.
352-Evidence of Hexatic Phase Formation in
Two-Dimensional Lennard-Jones Binary Arrays, M. Li, W. L. Johnson, and W. A.
Goddard III, Phys. Rev. 54, 67
(1996)
554. Meccano on the nanoscale - A blueprint
for making some of the world's tiniest machines
Flood AH, Ramirez RJA, Deng WQ,
Muller RP, Goddard WA, Stoddart JF
Australian Journal of Chemistry, 57 (4): 301-322 (2004)
584. Density functional theory
studies of the [2]Rotaxane component of the Stoddan-Heath molecular switch
Jang
YH, Hwang SG, Kim YH, Jang SS, Goddard WA
Journal of The American Chemical
Society, 126 (39): 12636-12645 (2004)
560. A new alligator-clip compound for
molecular electronics
Jacob T, Blanco M, Goddard WA
Chemical Physics Letters, 390 (4-6): 352-357 (2004)
588. Mechanism of the
Stoddart-Heath bistable rotaxane molecular switch
Deng WQ, Muller RP, Goddard WA
Journal of The American Chemical Society, 126 (42): 13562-13563 (2004)
31-Group Theoretical Selection Rules for
Electron-Impact Spectroscopy, W. A. Goddard III, D. L. Huestis, D. C.
Cartwright, and S. Trajmar, Chem. Phys. Lett. 11, 329 (1971)
47-The Theoretical Description of an Asymmetric,
Nonresonant Charge Transfer Process; Li + Na+ Ē Li+ + Na. The Two-State Approximation, C. F.
Melius and W. A. Goddard III, Chem. Phys. Lett. 15, 524 (1972)
49-Theoretical Studies of Nonresonant
Charge-Transfer Processes Using a Multistate Molecular Wavefunctions Approach:
Li + Na+ Ē Li+ + Na, C. F. Melius and W. A. Goddard III, Phys. Rev.
Lett. 29, 975 (1972)
64-Charge Transfer Process Using the Molecular
Wavefunction Approach: The Asymmetric Charge Transfer and Excitation in Li + Na+
and Na + Li+, C. F. Melius and W. A. Goddard III, Phys. Rev. A 10, 1541 (1974)
219-Theoretical Studies of Electron Transfer in Metal
Dimers: XY+ Ø X+Y, where X,Y = Be, Mg, Ca, Zn, Cd, R. J. Cave, D. V.
Baxter, W. A. Goddard III, and J. D. Baldeschwieler, J. Chem. Phys. 87, 926 (1987)
109-The Photodetachment Cross Section of the
Negative Hydrogen Ion, M. A. C. Nascimento and W. A. Goddard III, Phys. Rev. A 16, 1559 (1977)
260-Prospects for the Involvement of Transition
Metals in the Chemistry of Diffuse Interstellar Clouds: Formation of FeH+ by
Radiative Association, K. K. Irikura, W. A. Goddard III, and J. L. Beauchamp,
Int. J. Mass Spectrometry and Ion Processes
99, 213 (1990)
266-Photoinitiated H-Atom Reactions in CO2-HBr
Complexes, S. K. Shin, C. Wittig, and W. A. Goddard III, J. Phys. Chem. 95, 8048 (1991)
233-Electronic Structure and Valence Bond Band
Structure of Cuprate Superconducting Materials, Y. Guo, J-M. Langlois, and W.
A. Goddard III, Science 239, 896
(1988)
232-The Magnon Pairing Mechanism of
Superconductivity in Cuprate Ceramics, G. Chen and W. A. Goddard III, Science 239, 899 (1988)
247-The Superconducting Properties of Copper Oxide
High Temperature Superconductors, G. Chen, J-M. Langlois, Y. Guo, and W. A.
Goddard III, Proc. Natl. Acad. Sci. USA
86, 3447 (1989)
267-The Quantum Chemistry View of High Temperature
Superconductors, W. A. Goddard III, Y. Guo, G. Chen, H. Ding, J-M. Langlois,
and G. Lang, in High Temperature Superconductivity, Proc. 39th Scottish
Universities Summer School in Physics, St. Andrews, Scotland, D. P. Tunstall,
W. Barford, and P. Osborne, Eds., 1991.
283-The Band Structure, Magnetic Fluctuations, and
Quasiparticle Nature of the Two-Dimensional Three-Band Hubbard Model, H-Q.
Ding, G. H. Lang, and W. A. Goddard III, Phys. Rev. B. 46, 14317 (1992)
284-Elementary Excitations for the Two-Dimensional
Quantum Heisenberg Antiferromagnet, G. Chen, H-Q. Ding, and W. A. Goddard III,
Physical Review B 46, 2933 (1992)
285-Infinite Range Heisenberg Model and High
Temperature Superconductivity, J. Tahir-Kheli and W. A. Goddard III, Phys. Rev.
B 48, 13002 (1993)
288-Exact Solution to a Strongly Coupled Hubbard
Model in one Dimension for High Tc Superconductors, J. Tahir-Kheli
and W. A. Goddard III, Phys. Rev. B 47,
1116 (1993)
290-Spinons and Holons in One-Dimensional
Three-Band Hubbard Models for High-Temperature Superconductors, J. Tahir-Kheli
and W. A. Goddard III, Proc. Natl. Acad. Sci. 90, 9959 (1993)
294-Spin and Charge Dynamics in a One-Dimensional
Two-Band Hubbard Model, H.-Q. Ding and W. A. Goddard III, Phys. Rev. B 47, 1149 (1993)
455. Antiferromagnetic
Band Structure of La2CuO4: Becke-3-Lee-Yang-Parr
Calculations
J. K. Perry, J. Tahir-Kheli, and W. A. Goddard III
Phys. Rev. B 63, 144510
(2001)
286-Mechanism of Superconductivity in K3C60,
G. Chen and W. A. Goddard III, Proc. Natl. Acad. Sci. USA 90, 1350 (1993)
297-Electron-Phonon Interactions and
Superconductivity in K3C60, G. Chen, Y. Guo, N. Karasawa,
and W. A. Goddard III, Phys. Rev. B 48, 13959 (1993)
312-Ab Initio and Semiempirical Electronic
Structural Studies on Bis(ethylenedithio)tetra-thiafulvalene (BEDT-TTF or ET),
E. Demiralp and W. A. Goddard III, J. Phys. Chem. 98, 9781 (1994)
324-Prediction of New Donors for Organic Superconductors,
E. Demiralp and W. A. Goddard III, Syn. Metals 72, 297 (1995)
332-Electron-Transfer Boat-Vibration Mechanism for
Superconductivity in Organic Molecules Based on BEDT-TTF, E. Demiralp, S.
Dasgupta, and W. A. Goddard III, J. Am. Chem. Soc. 117, 8154 (1995)
360-MSX Force Field and Vibrational Frequencies
for BEDT-TTF (Neutral and Cation), E. Demiralp, S. Dasgupta, and W. A. Goddard
III, J. Phys. Chem. 101, 1975 (1997)
373-Structures and Energetics Study of
Tetrathiafulvalene-Based Donors of Organic Superconductors, E. Demiralp and W.
A. Goddard III, J. Phys. Chem. A. 101,
8128 (1997)
374-Conduction Properties of the Organic
Superconductor k-(BEDT-TTF)2Cu(NCS)2 Based on
Hubbard-Unrestricted-Hartree-Fock Band Calculations, E. Demiralp and W. A.
Goddard III, Phys. Rev. B. 56, 907
(1997)
377-Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors, E. Demiralp and W. A. Goddard III, J. Chem. Phys. 102, 2466 (1998)
3-Magnetic Hyperfine Structure of Lithium, W. A.
Goddard III, Phys. Rev. 157, 93 (1967)
5-Wavefunctions and Correlation Energies for Two-,
Three-, and Four-Electron Atoms, W. A. Goddard III, J. Chem. Phys. 48, 1008 (1968)
6-New Type of Wave Function for Li, Be+,
and B++, W. A. Goddard III, Phys. Rev. 169, 120 (1968)
8-Concerning the Stability of the Negative Ions H-
and Li-, W. A. Goddard III, Phys. Rev. 172, 7 (1968)
10-Magnetic Hyperfine Structure and Core
Polarization in the Excited States of Lithium, W. A. Goddard III, Phys. Rev. 176, 106 (1968)
14-Core Polarization and Hyperfine Structure of
the B, C, N, O, and F Atoms, W. A. Goddard III, Phys. Rev. 182, 48 (1969)
30-The Effect of Symmetry Restrictions upon the
Hyperfine Properties, P. J. Hay and W. A. Goddard III, Chem. Phys. Lett. 9, 356 (1971)
141-Ab Initio Studies of the X-ray Absorption Edge
in Copper Complexes: I. Atomic Cu2+
and Cu(II)Cl2, R. A. Bair and W. A. Goddard III, Phys. Rev. B 22, 2767 (1980)
582. Design of a nanomechanical
fluid control valve based on functionalized silicon cantilevers: coupling
molecular mechanics with classical engineering design
Solares SD, Blanco M, Goddard WA
Nanotechnology, 15: 1405-1415 (2004)
13-Electronic Structure of LiH According to a
Generalization of the Valence-Bond Method, W. E. Palke and W. A. Goddard III,
J. Chem. Phys. 50, 4524 (1969)
27-Spin-Generalized SCF Wavefunctions for H2O,
OH, and O, S. L. Guberman and W. A. Goddard III, J. Chem. Phys. 53, 1803 (1970)
25-A New Type of Wavefunction for BH, R. J. Blint,
W. A. Goddard III, R. C. Ladner, and W. E. Palke, Chem. Phys. Lett. 5, 302 (1970)
86-The Nature of the Bonding of Li+ to
H2O and NH3: Ab Initio Studies, R. L. Woodin, F. A.
Houle, and W. A. Goddard III, Chem. Phys.
14, 461 (1976)
104-Theoretical Studies of CH3, CH3+,
and CH3- Using Correlated Wavefunctions, G. T. Surratt
and W. A. Goddard III, Chem. Phys. 23,
39 (1977)
137-Thermochemistry of trans-Diimide and
1,1-Diazene. Ab Initio Studies, C.
J. Casewit and W. A. Goddard III, J. Am. Chem. Soc. 102, 4057 (1980)
173-Alkali Oxide Diatomics: Explanation of the
Change in Ground State Symmetry from LiO (2P) to CsO (2S+), J. N. Allison and W. A. Goddard III, J. Chem.
Phys. 77, 4259 (1982)
183-Alkali Oxides. Analysis of Bonding and Explanation of
the Reversal in Ordering of the 2P and 2S+
States, J. N. Allison, R. J. Cave, and W. A. Goddard III, J. Phys. Chem. 88, 1262 (1984)
187-Theoretical Studies on
1,4,6,9-Spiro[4.4]nonatetrayl, an Organic Tetraradical, L. McElwee-White, W. A.
Goddard III, and D. A. Dougherty, J. Am. Chem. Soc. 106, 3461 (1984)
239-The C=C Double Bond of Tetrafluoroethylene, E.
A. Carter and W. A. Goddard III, J. Am. Chem. Soc. 110, 4077 (1988)
323-Stabilizing the Boat Conformation of
Cyclohexane Rings, S. Dasgupta, Y. Tang, J. M. Moldowan, R. M. K. Carlson, and
W. A. Goddard III, J. Am. Chem. Soc. 117,
6532 (1995)
388-Conformational
Equilibria of b-Alanine and Related Compounds as Studied by NMR Spectroscopy, F.
Gregoire, S. H. Wei, E. W. Streed, K. A. Brameld, D. Fort, L. J. Hanely, J. D.
Walls, W. A. Goddard, and J. D. Roberts, J. Am. Chem. Soc. 120, 7537 (1998)
412-Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X=F,Cl,Br,I): Ab Initio Studies, H. Ihee, A. H. Zewail, and W. A. Goddard III, J. Phys. Chem. A 103, 6638 (1999)
452-CF2XCF2X and CF2XCF2 Radicals (X=Cl,Br,I): Ab Initio and DFT Studies and Comparison with Experiments, H. Ihee, J. Kua, W. A. Goddard III, and A. H. Zewail, J. Phys. Chem. A 105, 3623 (2001)
507. Quantum-mechanical calculations of
the stabilities of fluxional isomers of C4H7+ in
solution
Joseph
Casanova, David R. Kent IV, William A. Goddard III, and
John D. Robert
Proc. Nat. Acad. Sci., 100, 15 (2003)
Paper 35 (1972) reported the first accurate (beyond HF) calculations and obtained a ground triplet state (3B1) with the first excited state (1A1) higher by DE = 10.5: kcal/mol. At the time, the experimental value was DE ~ 1 kcal/mol but Goddard did not consider it as accurate. In 1975, Lineberger published the first direct measurement, leading to DE = 19.5: kcal/mol. In the meantime several other calculations had been reported, mostly in the range of DE = 13-16 kcal/mol. Paper 105 (1976) reexamined at much higher level to obtain DE = 10.2: kcal/mol with an accuracy expected of ~1 kcal/mol. Goddard concluded that the experimental spectrum had been misinterpreted (because of hot bands). By this point several other group had obtained DE ~10-12 kcal/mol, and other experiments were giving values DE ~6-8 kcal/mol. Paper 113 used the theoretical results reexamine experiment to show that the experiment could be reinterpreted in term of the hot bands to gives DE = 9 kcal/mol; they published the spectra that Lineberger would see without hot bands. Other experimentalists within a year settled on DE = 9.2 kcal/mol. Finally a couple of years later Lineberger built a new apparatus that eliminated hot bands and got exactly the spectra predicted in ref 113. This settled the controversy, theory won and various experimentalists paid wag the 5 bottles of champagne they had bet in 1976 when the controversy was raging.
35-Generalized Valence Bond Wavefunctions for the
Low Lying States of Methylene, P. J. Hay, W. J. Hunt, and W. A. Goddard III,
Chem. Phys. Lett. 13, 30 (1972)
105-Ab Initio Studies on the Singlet-Triplet
Splitting of Methylene (CH2), L. B. Harding and W. A. Goddard III,
J. Chem. Phys. 67, 1777 (1977)
113-Methylene: Ab Initio Vibronic Analysis and
Reinterpretation of the Spectroscopic and Negative Ion Photoelectron
Experiments, L. B. Harding and W. A. Goddard III, Chem. Phys. Lett. 55, 217 (1978)
61-Comparison of INDO and Ab Initio Methods for
Correlated Wave Functions of the Ground and Excited States of Methylene and
Ethylene, W. R. Wadt and W. A. Goddard III, J. Am. Chem. Soc. 96, 5996 (1974)
216-Electron Correlation, Basis Sets, and the
Methylene Singlet-Triplet Gap, E. A. Carter and W. A. Goddard III, J. Chem.
Phys. 86, 862 (1987)
222-New Predictions for Singlet-Triplet Gaps of
Substituted Carbenes, E. A. Carter and W. A. Goddard III, J. Phys. Chem. 91, 4651 (1987)
231-Correlation-Consistent Singlet-Triplet Gaps in
Substituted Carbenes, E. A. Carter and W. A. Goddard III, J. Chem. Phys. 88, 1752 (1988)
282-Singlet Triplet Gaps in Substituted Carbenes
CXY (X, Y = H, F, Cl, Br, I, SiH3), K. K. Irikura, W. A. Goddard
III, and J. L. Beauchamp, J. Am. Chem.
114, 48 (1992)
20-The Theoretical Description of the (pp*) Excited States of Ethylene, T. H. Dunning, Jr.,
W. J. Hunt, and W. A. Goddard III, Chem. Phys. Lett. 4, 147 (1969)
44-Multiconfiguration Wavefunctions for the Lowest
(pp*) Excited
State of Ethylene, C. F. Bender, T. H. Dunning, Jr., H. F. Schaefer III, W. A.
Goddard III, and W. J. Hunt, Chem. Phys. Lett. 15, 171 (1972)
38-Orbital Description of the Excited States of
LiH, C. F. Melius and W. A. Goddard III, J. Chem. Phys. 56, 3348 (1972)
39-Theoretical Results for the Excited States of
Ozone, P. J. Hay and W. A. Goddard III, Chem. Phys. Lett. 14, 46 (1972)
55-Theoretical Evidence for Bound Electronic
Excited States of Ozone, P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III,
Chem. Phys. Lett. 23, 457 (1973)
58-Comparison of INDO and Ab Initio Methods for
the Correlated Wave Functions of the Ground and Excited States of Ozone, W. R.
Wadt and W. A. Goddard III, J. Am. Chem. Soc. 96, 1689 (1974)
68-Configuration Interaction Studies of O3
and O3+.
Ground and Excited States, P. J. Hay, T. H. Dunning, Jr., and W. A.
Goddard III, J. Chem. Phys. 62, 3912
(1975)
106-Ab Initio Theoretical Results on the Stability
of Cyclic Ozone, L. B. Harding and W. A. Goddard III, J. Chem. Phys. 67, 2377 (1977)
52-Theoretical Assignments of the Low-Lying
Electronic States of Carbon Dioxide, N. W. Winter, C. F. Bender, and W. A.
Goddard III, Chem. Phys. Lett. 20,
489 (1973)
54-Theoretical and Experimental (Electron Impact)
Studies of the Low-Lying Rydberg States in O2, D. C. Cartwright, W.
J. Hunt, W. Williams, S. Trajmar, and W. A. Goddard III, Phys. Rev. A 8, 2436 (1973)
76-Configuration Interaction Studies on Low-Lying
States of O2, B. J. Moss and W. A. Goddard III, J. Chem. Phys. 63, 3523 (1975)
57-The Rydberg Nature and Assignments of Excited
States of the Water Molecule, W. A. Goddard III and W. J. Hunt, Chem. Phys.
Lett. 24, 464 (1974)
72-Configuration Interaction Studies of the
Excited States of Water, N. W. Winter, W. A. Goddard III, and F. W. Bobrowicz,
J. Chem. Phys. 62, 4325 (1975)
88-The Low-Lying Excited States of Water,
Methanol, and Dimethyl Ether, W. R. Wadt and W. A. Goddard III, Chem. Phys. 18, 1 (1976)
66-The Electronic Structure of Pyrazine. A Valence Bond Model for Lone Pair
Interactions, W. R. Wadt and W. A. Goddard III, J. Am. Chem. Soc. 97, 2034 (1975)
85-The Electronic Structure of Pyrazine:
Configuration Interaction Calculations Using an Extended Basis, W. R. Wadt, W.
A. Goddard III, and T. H. Dunning, Jr., J. Chem. Phys. 65, 438 (1976)
69-Dipole Moments and Electric Field Gradients for
Correlated Wavefunctions of NO: The X 2P, A 2S+,
and D 2S+ States, S. P. Walch and W. A. Goddard III,
Chem. Phys. Lett. 33, 18 (1975)
70-Theoretical Description of the 2A"
and 2A' States of the Peroxyformyl Radical, N. W. Winter, W. A.
Goddard III, and C. F. Bender, Chem. Phys. Lett. 33, 25 (1975)
167-Ab Initio Studies of the Structure of
Peroxides and Peroxy Radicals, R. A. Bair and W. A. Goddard III, J. Am. Chem.
Soc. 104, 2719 (1982)
74-The Generalized Valence Bond Description of the
Low-Lying States of Diazomethane, S. P. Walch and W. A. Goddard III, J. Am.
Chem. Soc. 97, 5319 (1975)
80-Triplet States of the Amide Group: Trapped
Electron Spectra of Formamide and Related Molecules, R. H. Staley, L. B.
Harding, W. A. Goddard III, and J. L. Beauchamp, Chem. Phys. Lett. 36, 589 (1975)
77-The Generalized Valence Bond Description of the
Low-Lying States of Formaldehyde, L. B. Harding and W. A. Goddard III, J. Am.
Chem. Soc. 97, 6293 (1975)
94-Ab Initio Theoretical Studies of the Rydberg
States of Formaldehyde, L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc. 99, 677 (1977)
78-The Generalized Valence Bond Description of the
Valence States of Formamide, L. B. Harding and W. A. Goddard III, J. Am. Chem.
Soc. 97, 6300 (1975)
87-The Generalized Valence Bond Description of the
Low-Lying States of Ketene, L. B. Harding and W. A. Goddard III, J. Am. Chem.
Soc. 98, 6093 (1976)
91-The Low Lying States of Ammonia: Generalized
Valence Bond and Configuration Interaction Studies, R. Rianda, R. P.
Frueholz, and W. A. Goddard III, Chem. Phys. 19, 131 (1977)
93-The Theoretical Determination of the B 1Pu
Potential Energy Curve for Li2, L. R. Kahn, T. H. Dunning, Jr., N.
W. Winter, and W. A. Goddard III, J. Chem. Phys. 66, 1135 (1977)
96-Theoretical Studies of the Low-Lying States of
Vinylidene, J. H. Davis, W. A. Goddard III, and L. B. Harding, J. Am. Chem.
Soc. 99, 2919 (1977)
107-Electronic States of Aminonitrene (1,1-Diazine):
A Study of the Endwise Bonding of Dinitrogen, J. H. Davis and W. A. Goddard
III, J. Am. Chem. Soc. 99, 7111
(1977)
125-The Excited Electronic States of
All-Trans-1,3,5-Hexatriene, M. A. C. Nascimento and W. A. Goddard III, Chem.
Phys. Lett. 60, 197 (1979)
126-The Valence Electronic Excited States of
trans-1,3-Butadiene and trans,trans-1,3,5-Hexatriene from Generalized Valence
Bond and Configuration Interaction Calculations, M. A. C. Nascimento and W. A.
Goddard III, Chem. Phys. 36, 147
(1979)
144-The Rydberg States of trans-Butadiene from
Generalized Valence Bond and Configuration Interaction Calculations, M. A. C.
Nascimento and W. A. Goddard III, Chem. Phys. 53, 251 (1980)
145-The Rydberg States of trans-1,3,5-Hexatriene
from Ab Initio and Configuration Interaction Calculations, M. A. C.
Nascimento and W. A. Goddard III, Chem. Phys. 53, 265 (1980)
212-The Generalized Resonating Valence Bond
Description of Cyclobutadiene, A. F. Voter and W. A. Goddard III, J. Am. Chem.
Soc. 108, 2830 (1986)
16-Ab Initio Calculations on the H2 + D2
ó
2HD Four-Center Exchange Reaction: I. Elements of the Reaction Surface, C. W.
Wilson, Jr. and W. A. Goddard III, J. Chem. Phys. 51, 716 (1969)
22-The Optimum Orbitals for the H2 + D ó H + HD Exchange Reaction, W. A. Goddard III and
R. C. Ladner, Int. J. Quantum Chem. III
S, 63 (1969)
32-A Generalized Orbital Description of the
Reactions of Small Molecules, W. A. Goddard III and R. C. Ladner, J. Am. Chem.
Soc. 93, 6750 (1971)
532. A theoretical study of the conversion of
gas phase methanediol to formaldehyde
Kent DR, Widicus SL, Blake GA, Goddard WA
Journal of
Chemical Physics, 119 (10):
5117-5120 (2003)
444-Chemistry
in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR, S-W. Lee, H. Cox, W.
A. Goddard III, and J. L. Beauchamp, J. Am. Chem. Soc. 122, 9201
(2000)
462. Ab initio investigation of ethane
dissociation using generalized transition state theory
F. Lorant, F. Behar, W. A. Goddard III and YC Tang
J. Phys. Chem. A, 105,
7896 (2001)
The Generalized Valence Bond (GVB) wavefunction is the most general in which the many-body wavefunction can be interpreted in terms of self-consistent independent particles. The original motivation was to develop a method for incorporating electron correlation while retaining the ability to interpret the wavefunction in terms of orbital concepts. This has proved quite useful leading to a new VB view of bonding that leads to much better understanding of geometries, properties, and excitation energies of main group and transition metal systems. It also leads to selection rules useful in predicting the reactions of main group and transition metal systems.
Papers 1, 2, 4, 7, and 17 developed the general approach, which was summarized in Paper 23. The spin optimized (SOGI) wavefunction was later referred to as GVB.
1-Improved Quantum Theory of Many-Electron
Systems: I. Construction of Eigenfunctions of S2 Which Satisfy
Pauli's Principle, W. A. Goddard III, Phys. Rev. 157, 73 (1967)
2-Improved Quantum Theory of Many-Electron Systems: II.
The Basic Method, W. A. Goddard III, Phys. Rev. 157, 81 (1967)
4-Improved Quantum Theory of Many-Electron
Systems: III. The GF Method, W. A.
Goddard III, J. Chem. Phys. 48, 450
(1968)
7-Improved Quantum Theory of Many-Electron
Systems: IV. Properties of GF
Wavefunctions, W. A. Goddard III, J. Chem. Phys. 48, 5337 (1968)
17-Improved Quantum Theory of Many-Electron
Systems: V. The Spin-Coupling
Optimized GI Method, R. C. Ladner and W. A. Goddard III, J. Chem. Phys. 51, 1073 (1969)
23-The Symmetric Group and the Spin Generalized
SCF Method, W. A. Goddard III, Int. J. Quantum Chem. III S, 593 (1970)
478. Valence Bond
Theory
Richard P. Muller,
William A. Goddard III
Encyclopedia of
Physical Science and Technology, 3rd Edition, 17, 411 (2002)
Since GVB allows all orbitals to overlap all other orbitals, the calculations scale with the number of atoms as N! GVB-PP (PP for perfect pairing), developed in paper 43 and 50, is a restricted form of GVB in which only (singlet paired) pairs of orbitals are allowed to overlap. This leads to practical calculations that scale in the same way as simple Hartree-Fock wavefunctions. The equations for the general case were developed in papers 19, 21, and 26 and generalized in paper 108. Papers 317 and 298 show how to choose trial functions and how to speed convergence.
43-Self-Consistent Procedures for Generalized
Valence Bond Wavefunctions: Applications H3, BH, H2O, C2H6,
and O2, W. J. Hunt, P. J. Hay, and W. A. Goddard III, J. Chem. Phys.
57, 738 (1972)
50-Generalized Valence Bond Description of Simple
Alkanes, Ethylene and Acetylene, P. J. Hay, W. J. Hunt, and W. A. Goddard III,
J. Am. Chem. Soc. 94, 8293 (1972)
19-The Orthogonality Constrained Basis Set
Expansion Method for Treating Off-Diagonal Lagrange Multipliers in Calculations
of Electronic Wave Functions, W. J. Hunt, T. H. Dunning, Jr., and W. A. Goddard
III, Chem. Phys. Lett. 3, 606 (1969)
21-The Proper Treatment of Off-Diagonal Lagrange
Multipliers and Coupling Operators in Self-Consistent Field Equations, W. A.
Goddard III, T. H. Dunning, Jr., and W. J. Hunt, Chem. Phys. Lett. 4, 231 (1969)
26-The Incorporation of Quadratic Convergence into
Open-Shell Self-Consistent Field Equations, W. J. Hunt, W. A. Goddard III, and
T. H. Dunning, Jr., Chem. Phys. Lett. 6,
147 (1970)
108-The Self-Consistent Field Equations for
Generalized Valence Bond and Open-Shell Hartree-Fock Wavefunctions, F. W.
Bobrowicz and W. A. Goddard III, in Modern Theoretical Chemistry: Methods of
Electronic Structure Theory, H. F. Schaefer III, Ed. (Plenum Press, NY, 1977),
Vol. 3, Chap. 4, pp. 79-127.
317-Rule-Based Trial Wavefunctions for Generalized
Valence Bond Theory, J-M. Langlois, T. Yamasaki, R. P. Muller, and W. A.
Goddard III, J. Phys. Chem. 98, 13498 (1994)
298-A Generalized Direct Inversion of the
Iterative Subspace Approaches for Generalized Valence Bond Wavefunctions
(GVB-DIIS), R. P. Muller, J-M. Langlois, M. N. Ringnalda, R. A. Friesner, and
W. A. Goddard III, J. Chem. Phys. 100,
1226 (1994)
The biggest difference between GVB-PP and full GVB is the lack of spin couplings other than perfect pairing. The most practical way to do this is GVB-RCI (RCI for restricted CI), which allowed all spin couplings between the occupied orbitals, but did not reoptimize them (see papers 35, 76, 77 for applications). Paper 79 showed how to optimize spin coupling within the PP framework. Paper 83 developed general equations for optimizing the orbitals for GVB-RCI wavefunctions. Paper 309 developed a more practical method for optimizing the orbitals of GVB-RCI that did not require full integral transformations.
79-The Generalized Valence Bond Description of O2,
B. J. Moss, F. W. Bobrowicz, and W. A. Goddard III, J. Chem. Phys. 63, 4632 (1975)
83-Orbital Optimization in Electronic Wavefunctions;
Equations for Quadratic and Cubic Convergence in General Multiconfiguration
Wavefunctions, L. G. Yaffe and W. A. Goddard III, Phys. Rev. A 13, 1682 (1976)
309-Pseudospectral Contracted Configuration
Interaction from a Generalized Valence Bond Reference, R. B. Murphy, R. A.
Friesner, M. N. Ringnalda, and W. A. Goddard III, J. Chem. Phys. 101, 2986 (1994)
403-GVB-RP: A Reliable MCSCF Wave Function for Large Systems, F. Faglioni and W. A. Goddard III, Intl. J. Quantum Chem. 74, 1 (1999)
These papers generalize the orbital product form of GVB to handle systems with resonance of equivalent spatial configurations. Spatially projected GVB wavefunctions were developed in papers 40, 48, 60, 63, and 67. Resonance GVB was developed in papers 151 and 158.
48-The Valence Bond Aufbau Principle for Molecular
Excited States, D. L. Huestis and W. A. Goddard III, Chem. Phys. Lett. 16, 157 (1972)
40-On the Origin of Energy Barriers in the Excited
States of He2, S. L. Guberman and W. A. Goddard III, Chem. Phys.
Lett. 14, 460 (1972)
75-Nature of the Excited States of He2,
S. L. Guberman and W. A. Goddard III, Phys. Rev. A 12, 1203 (1975)
60-The Generalized Valence Bond p Orbitals of Ethylene and Allyl Cation, G. Levin,
W. A. Goddard III, and D. L. Huestis, Chem. Phys. 4, 409 (1974)
65-The Generalized Valence Bond Description of
Allyl Radical, G. Levin and W. A. Goddard III, J. Am. Chem. Soc. 97, 1649 (1975)
67-Spatially Projected Generalized Valence Bond
Description of the pi-States of Allyl Radical, G. Levin and W. A. Goddard III,
Theor. Chim. Acta. 37, 253 (1975)
151-A Method for Describing Resonance Between
Generalized Valence Bond Wavefunctions, A. F. Voter and W. A. Goddard III,
Chem. Phys. 57, 253 (1981)
158-The Generalized Resonating Valence Bond
Method: Barrier Heights in the HF + D and HCl + D Exchange Reactions, A. F.
Voter and W. A. Goddard III, J. Chem. Phys.
75, 3638 (1981)
316-Parallel Calculation of Electron-Transfer and
Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond
Wavefunctions, E. P. Bierwagen, T. R. Coley, and W. A. Goddard III, Am. Chem.
Soc., 1994 ACS Symposium Series 592 on Parallel Computing in Computational
Chemistry, T. G. Mattson Ed., Chapter 7,
pg. 84 (1995)
257-Pseudospectral Generalized Valence Bond
Calculations: Application to Methylene, Ethylene, and Silylene, J-M. Langlois,
R. P. Muller, T. R. Coley, W. A. Goddard III, and M. N. Ringnalda, J. Chem.
Phys. 92, 7488 (1990)
314-Accurate First Principles Calculation of
Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum
Mechanics and Continuum Dielectric Theory, D. J. Tannor, B. Marten, R. Murphy,
R. A. Friesner, D. Sitkoff, A. Nicholls, M. Ringnalda, W. A. Goddard III, and
B. Honig, J. Am. Chem. Soc. 116,
11875 (1994)
315-New Pseudospectral Algorithms for Electronic
Structure Calculations: Length Scale Separation and Analytical Two-Electron
Integral Corrections, B. H. Greeley, T. V. Russo, D. T. Mainz, R. A. Friesner,
J-M. Langlois, W. A. Goddard III, R. E. Donnelly, and M. N. Ringnalda, J. Chem.
Phys. 101, 4028 (1994)
15-Excited States of H2O Using Improved
Virtual Orbitals, W. J. Hunt and W. A. Goddard III, Chem. Phys. Lett. 3, 414 (1969)
237-Correlation-Consistent Configuration
Interaction: Accurate Bond Dissociation Energies from Simple Wavefunctions, E.
A. Carter and W. A. Goddard III, J. Chem. Phys. 88, 3132 (1988)
242-Optimized Two-Electron Integral Transformation
Procedures for Vector-Concurrent Architectures, J. N. Hurley, D. L. Huestis,
and W. A. Goddard III, J. Phys. Chem. 92, 4880 (1988)
365-Generalized Generalized Gradient
Approximation: An Improved Density-Functional Theory for Accurate Orbital
Eigenvalues, X. Hua, X. Chen, W. A. Goddard III, Phys. Rev. B. 55, 103 (1997)
550. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Xin X and Goddard WA
PNAS, 101 (9): 2673-2677 (2004)
551. Bonding properties of the
water dimer: A comparative study of density functional theories
Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (12): 2305-2313 (2004)
576. The extended
Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and
electronic properties of molecular systems
Xu X, Goddard WA
Journal of Chemical Physics, 121 (9): 4068-4082 (2004)
583. Assessment of Handy-Cohen
optimized exchange density functional (OPTX)
Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (40): 8495-8504 (2004)
12-Lithium Energy-Band Structure Calculations
Using Ab Initio Pseudopotentials, P. M. O'Keefe and W. A. Goddard III, Phys.
Rev. 180, 747 (1969)
18-New Approach to Energy-Band Calculations with
Results for Lithium Metal, P. M. O'Keefe and W. A. Goddard III, Phys. Rev.
Lett. 23, 300 (1969)
29-The Use of the GI Method in Band Calculations
on Solids, W. A. Goddard III and P. M. O'Keefe, In Computational Methods in
Band Theory, P. M. Marcus, J. F. Janak, and A. R. Williams Eds. (Plenum Press, New York, 1971) pp.
542-569.
140-Ab Initio Hartree-Fock Calculations of
Crystalline Systems Using Full-Symmetry Analysis of Basis Set Expansions, T. H.
Upton and W. A. Goddard III, Phys. Rev. B
22, 1534 (1980)
338-Dual-Space Approach for Density-Functional
Calculations of Two- and Three-Dimensional Crystals Using Gaussian Basis
Functions, X. J. Chen. J-M. Langlois, and W. A. Goddard III, Phys. Rev. B 52, 2348 (1995)
327-First Principles Studies of Band Offsets at
Heterojunctions and of Surface Reconstruction Using Gaussian Dual-Space Density
Functional Theory, X. Chen. A. Mintz, J. Hu, X. Hua, J. Zinck, and W. A.
Goddard III, J. Vac. Sci. Technol. 13,
1715 (1995)
339-Band Structures of II-VI Semiconductors using Gaussian Basis Functions with Separable Ab Initio Pseudopotentials: Application to Prediction of Band Offsets, X. Chen, X. Hua, J. Hu, J-M. Langlois, and W. A. Goddard III, Phys. Rev. B 53, 1377 (1996)
529. Cell
multipole method for molecular simulations in bulk and confined systems
Zheng J, Balasundaram
R, Gehrke SH, Heffelfinger GS, Goddard WA, Jiang SY
Journal of Chemical
Physics, 118 (12): 5347-5355 (2003)
Goddard pioneered the development of ab initio pseudopotentials or effective core potentials, widely accepted now as a rigorous way to replace core electrons in ab initio calculations. The original idea was in paper 9 (1968) which was tested in papers 11, 36, and 37. The advance of being able to develop ECP from HF wavefunctions of atoms was developed in paper 63 and applied to transition metals in papers 62. Paper 98 introduced the idea now referred to a norm conserving PP and applied it to Si. Paper 150 showed how to include valence coulomb terms in deriving ECP and reported the ECP for Na-Cl. Paper 165 reported the ECP for Ga, Ge, As. These approaches were used by Hay and Wadt and by Hamann and Schluter to develop ECP for the whole period table that are the standard used in the chemistry and physics communities.
9-New Foundation for the Use of Pseudopotentials
in Metals, W. A. Goddard III, Phys. Rev.
174, 659 (1968)
11-A Direct Test of the Validity of the Use of
Pseudopotentials in Molecules, L. R. Kahn and W. A. Goddard III, Chem. Phys.
Lett. 2, 667 (1968)
36-Ab Initio Effective Potentials for Use in
Molecular Calculations, L. R. Kahn and W. A. Goddard III, J. Chem. Phys. 56, 2685 (1972)
37-Use of Ab Initio G1 Effective Potentials for
Calculations of Molecular Excited States, C. F. Melius, W. A. Goddard III, and
L. R. Kahn, J. Chem. Phys. 56, 3342
(1972)
63-Ab Initio Effective Potentials for Use in
Molecular Quantum Mechanics, C. F. Melius and W. A. Goddard III, Phys. Rev. A 10, 1528 (1974)
62-Fe and Ni Ab Initio Effective Potentials for
Use in Molecular Calculations, C. F. Melius, B. D. Olafson, and W. A. Goddard
III, Chem. Phys. Lett. 28, 457
(1974)
98-Ab Initio Effective Potentials for Silicon, A.
Redondo, W. A. Goddard III, and T. C. McGill, Phys. Rev. B 15, 5038 (1977)
150-The Shape and Hamiltonian Consistent (SHC)
Effective Potentials, A. K. Rappˇ, T. A. Smedley, and W. A. Goddard III, J.
Phys. Chem. 85, 1662 (1981)
165-Core Effective Potentials for Ga, Ge, and As,
J. J. Barton, C. A. Swarts, and W. A. Goddard III, Phys. Rev. B 25, 2812 (1982)
250-Hessian-Biased Force Fields from Combining
Theory and Experiment, S. Dasgupta and W. A. Goddard III, J. Chem. Phys. 90, 7207 (1989)
341-The Hessian Biased Singular Value Decomposition Method for Optimization and Analysis of Force Fields, S. Dasgupta, T. Yamasaki, and W. A. Goddard III, J. Chem. Phys. 104, 2898 (1996)
363-The Hindered Rotor Density-of-States
Interpolation Function, R. B. McClurg, R. C. Flagan, and W. A. Goddard III, J.
Chem. Phys. 106, 6675 (1997)
471-ReaxFF: A Reactive
Force Field for Hydrocarbons
A.C.T. van Duin, S.
Dasgupta, F. Lorant and W. A. Goddard III
J.
Phys. Chem. A, 105, 9396 (2001)
256-DREIDING: A Generic Force Field for Molecular
Simulations, S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 94, 8897 (1990)
264-Charge Equilibration for Molecular Dynamics
Simulations, A. K. Rappˇ, and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991)
275-UFF, a Full Periodic Table Force Field for
Molecular Mechanics and Molecular Dynamics Simulations, A. K. Rappˇ, C. J.
Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992)
330-Polarization Effects in the AgBr Interactions
Potentials, C-H. Kiang and W. A. Goddard III, J. Phys. Chem. 99, 14334 (1995)
406-Generalized Extended Empirical Bond-order
Dependent Force Fields Including Nonbond Interactions, J. Che, T. Cagin, and W.
A. Goddard III, Theor. Chem. Acc. 102,
346 (1999)
252-Acceleration of Convergence for Lattice Sums,
N. Karasawa and W. A. Goddard III, J. Phys. Chem. 93, 7320 (1989)
366-Fast Ewald Sums for General van der Waals
Potentials, Z. Chen, T. Cagin, and W. A. Goddard III, J. Comp. Chem. 18, 1365 (1997)
273-Optimal Spline Cutoffs for Coulomb and van der
Waals Interactions, H-Q. Ding, N. Karasawa, and W. A. Goddard III, Chem. Phys.
Lett. 193, 197 (1992)
272-Atomic Level Simulations on a Million
Particles: The Cell Multipole Method for Coulomb and London Nonbond
Interactions, H. Q. Ding, N. Karasawa and W. A. Goddard III, J. Chem. Phys. 97, 4309 (1992)
274-The Reduced Cell Multipole Method for Coulomb
Interactions in Periodic Systems with Million-Atom Unit Cells, H. Ding, N.
Karasawa, and W. A. Goddard III, Chem. Phys. Lett. 196, 6 (1992)
358-Molecular Dynamics for Very Large Systems on
Massively Parallel Computers: The MPSim Program, K-T. Lim, S. Brunett, M.
Iotov, R. B. McClurg, N. Vaidehi, S. Dasgupta, S. Taylor, and W. A. Goddard
III, J. Comp. Chem. 18, 501 (1997)
265-Canonical Dynamics Simulations of Single-Chain
Polyethylene, T. Cagin, W. A. Goddard III, and M. L. Ary, Computational Polymer
Science I, 241 (1991)
287-Effective Hamiltonians for Motions with
Disparate Time Scales: The Quantum Shell Model and the Classical Statistical
Shell Model, C. H. Kiang and W. A. Goddard III, J. Chem. Phys. 98, 1451 (1993)
348-Constant Temperature Constrained Molecular Dynamics: The Newton-Euler Inverse Mass Operator Method, N. Vaidehi, A. Jain, and W. A. Goddard III, J. Phys. Chem. 100, 10508 (1996)
389-A
Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex
Molecular Dynamics Systems, A. Fijany, T. Cagin, A. Jaramillo-Botero, and W. A.
Goddard III, in Parallel Computing: Fundamentals, Applications and New
Directions, E. H. DÕHollander, G. R. Joubert, F. J. Peters, and U. Tottenberg
Editors, pp. 505 (1998)
416-Novel Algorithms for Massively Parallel, Long-term, Simulation of Molecular Dynamics Systems, A. Fijany, T. Cagin, A. Jaramillo-Botero, and W. A. Goddard III, Adv. Eng. Software 29, 441 (1998)
433-Molecular
Dynamics Simulation on Commodity Shared-Memory Multiprocessor Systems with
Lightweight Multithreading, J. Thornley, M. Hui, H. Li, T. Cagin, and W. A.
Goddard III, in Proceedings of the High Performance
Computing Symposium, (San Diego, California, April 1999), A. Tentner, Editor
(The Society for Computer Simulation International) pp 17-24
486. MPiSIM: Massively parallel simulation
tool for metallic system
Yue Qi, Tahir Cagin and William A. Goddard III
Journal of Computer-Aided Materials
Design, 8,
185 (2001)
536. The two-phase model for calculating
thermodynamic properties of liquids from molecular dynamics: Validation for the
phase diagram of Lennard-Jones fluids
Lin ST, Blanco M, Goddard
WA
Journal of Chemical
Physics, 119 (22): 11792-11805 (2003)
244-Phase Transitions in Polymethylene Single
Chains from Monte Carlo Simulations, N. Karasawa and W. A. Goddard III, J.
Phys. Chem. 92, 5828 (1988)
325-Building Proteins from Ca Coordinates Using the Dihedral Probability Grid
Monte Carlo Method, A. M. Mathiowetz and W. A. Goddard III, Protein Sci. 4, 1217 (1995)
326-De novo Prediction of Polypeptide
Conformations Using Dihedral Probability Grid Monte Carlo Methodology, J. S. Evans,
A. M. Mathiowetz, S. I. Chan, and W. A. Goddard III, Protein Sci. 4, 1203 (1995)
362-The Continuous Configurational Boltzmann
Biased Direct Monte Carlo Method for Free Energy Properties of Polymer Chains,
J. Sadanobu and W. A. Goddard III, J. Chem. Phys. 106, 6722 (1997)
386-Efficient Monte Carlo Method for Free Energy Evaluation of Polymer Chains, J. Sadanobu and W. A. Goddard III, Fluid Phase Equilibria 144, 415 (1998)
442-Thermal
Conductivity of Diamond and Related Materials from
Molecular Dynamics Simulations, J. Che, T. Cagin, W. Deng, and W. A. Goddard
III, J. Chem. Phys. 113, 6888 (2000)
465. Strategies for multiscale modeling and simulation of organic
materials: polymers and biopolymers
W. A. Goddard III, T. Cagin, M. Blanco, N. Vaidehi, S. Dasgupta,
W. Floriano, M. Belmares, J. Kua, G. Zamanakos, S. Kashihara, M. Iotov and GH
Gao
Computational and Theoretical Polymer Science, 11, 329 (2001)
514. ReaxFF sio Reactive Force Field for Silicon and Silicon Oxide
Systems
Adri C. T. van Duin, Alehandro Strachan, Shannon Stewman, Qingsong
Zhang, Xin Xu, and William A. Goddard, III
J. Phys. Chem.
A, 107, 3803 (2003)
533. Shock
waves in high-energy materials: The initial chemical events in nitramine RDX
Strachan A, van Duin
ACT, Chakraborty D, Dasgupta S, Goddard WA
Physical Review Letters, 91 (9): art. no. 098301 (2003)
535. Computing approximate eigenpairs of
symmetric block tridiagonal matrices
Gansterer WN, Ward RC,
Muller RP, Goddard WA
Siam Journal on Scientific Computing, 25 (1): 65-85 (2003)
542. M3B: A coarse grain force field for molecular
simulations of malto-oligosaccharides and their water mixtures
Molinero V, Goddard WA
Journal of
Physical Chemistry B, 108 (4):
1414-1427 (2004)
565. Thermodynamic properties of
multifunctional oxygenates in atmospheric aerosols from quantum mechanics and
molecular dynamics: Dicarboxylic acids
Tong CH, Blanco M, Goddard WA,
Seinfeld JH
Environmental Science &
Technology, 38 (14): 3941-3949 (2004)
578. Prediction of vapor pressures
and enthalpies of vaporization using a COSMO solvation model
Lin ST, Chang J, Wang S, Goddard
WA, Sandler SI
Journal of Physical Chemistry A, 108 (36): 7429-7439 (2004)
587. Hildebrand and Hansen
solubility parameters from molecular dynamics with applications to electronic
nose polymer sensors
Belmares M, Blanco M, Goddard WA,
Ross RB, Caldwell G, Chou SH, Pham J, Olofson PM, Thomas C
Journal of Computational
Chemistry, 25 (15): 1814-1826 (2004)
24-Exchange Kinetic Energy, Contragradience, and
Chemical Binding, C. W. Wilson, Jr. and W. A. Goddard III, Chem. Phys. Lett. 5, 45 (1970)
41-Ab Initio Calculations on the H2 + D2
Ē
2HD Four-Center Exchange Reactions: II. Orbitals, Contragradience, and the
Reaction Surface, C. W. Wilson, Jr. and W. A. Goddard III, J. Chem. Phys. 56, 5913 (1972)
45-The Role of Kinetic Energy in Chemical Binding:
I. The Nonclassical or Exchange Kinetic Energy, C. W. Wilson, Jr. and W. A.
Goddard III, Theor. Chim. Acta. 26,
195 (1972)
46-The Role of Kinetic Energy in Chemical Binding:
II. Contragradience, W. A. Goddard
III and C. W. Wilson, Jr., Theor. Chim. Acta. 26, 211 (1972)
42-The Generalized Valence Bond View of Molecules;
The BHn Series, W. A. Goddard III and R. J. Blint, Chem. Phys. Lett. 14, 616 (1972)
51-Orbital Description and Properties of the BH
Molecule, R. J. Blint and W. A. Goddard III, J. Chem. Phys. 57, 5296 (1972)
59-The Orbital Description of the Potential Energy
Curves and Properties of the Lower Excited States of the BH Molecule, R. J.
Blint and W. A. Goddard III, Chem. Phys.
3, 297 (1974)
53-Generalized Valence Bond Description of Bonding
in Low-Lying States of Molecules, W. A. Goddard III, T. H. Dunning, Jr., W. J.
Hunt, and P. J. Hay, Accts. Chem. Res. 6,
368 (1973)
124-The Description of Chemical Bonding from Ab
Initio Calculations, W. A. Goddard III and L. B. Harding, Ann. Rev. Phys. Chem. 29, 363 (1978)
198-Intraatomic Exchange and the Violation of
Hund's Rule in Twisted Ethylene, A. F. Voter, M. M. Goodgame, and W. A. Goddard
III, Chem. Phys. 98, 7 (1985)
209-Relation Between Singlet-Triplet Gaps and Bond
Energies, E. A. Carter and W. A. Goddard III, J. Phys. Chem. 90, 998 (1986)
243-Relationships Between Bond Energies in
Coordinately Unsaturated and Coordinately Saturated Transition Metal
Complexes: A Quantitative Guide for Single, Double, and Triple Bonds, E. A.
Carter and W. A. Goddard III, J. Phys. Chem. 92, 5679 (1988)
379-Correction Analysis of Chemical Bond, T. Yamasaki and W. A. Goddard III, J. Phys. Chem. 102, 2919 (1998)
426-Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts, T. Yamasaki, D. T. Mainz, and W. A. Goddard III, J. Phys. Chem. A 104, 2221 (2000)
208-Theoretical Studies of Transition Metal
Hydrides: I. Bond Energies for MH+
with M = Ca, Sc, T, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, J. B. Schilling, W. A.
Goddard III, and J. L. Beauchamp, J. Am. Chem. Soc. 108, 582 (1986)
223-Theoretical Studies of Transition Metal
Hydrides: III SrH+ through CdH+, J. B. Schilling, W. A.
Goddard III, and J. L. Beauchamp, J. Am. Chem. Soc. 109, 5565 (1987)
224-Theoretical Studies of Transition Metal Methyl
Ions, MCH3+: M = Sc, Cr, Mn, Zn, Y, Mo, Tc, Pd, and Cd,
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp, J. Am. Chem. Soc. 109, 5573 (1987)
226-Theoretical Studies of Transition Metal
Hydrides: II. CaH+ through ZnH+, J. B. Schilling, W. A.
Goddard III, and J. L. Beauchamp. J. Phys. Chem. 91, 5616 (1987)
259-Theoretical Study of Transition-Metal
Hydrides: V. HfH+ through HgH+, BaH+, and LaH+,
G. Ohanessian, M. J. Brusich, and W. A. Goddard III, J. Am. Chem. Soc. 112, 7179 (1990)
261-Valence Bond Concepts in Transition Metals:
Metal Hydride Diatomic Cations, G. Ohanessian and W. A. Goddard III, Accts.
Chem. Res. 23, 386 (1990)
221-Theoretical Studies of Transition Metal
Hydrides: IV. Comparison of Transition Metal Dihydride Ions CrH2+
and MoH2+, J. B. Schilling, W. A. Goddard III, and J. L.
Beauchamp, J. Phys. Chem. 91, 4470
(1987)
197-Parameters and Validity of Force-Field Models
of Silicon Using Ab Initio Calculations on Small Clusters, A. Zur, T. C.
McGill, and W. A. Goddard III, In Proceedings of the 13th International
Conference on Defects in Semiconductors (Coronado, California, August 1984), L.
C. Kimerling and J. M. Parsey, Jr., Eds. (The Metallurgical Society of AIME,
1985) pp. 235-241.
369-Ab Initio Derived Spectroscopic Quality Force
Fields for Molecular Modeling and Dynamics, S. Dasgupta, K. A. Brameld, C.-F. Fan,
and W. A. Goddard III, Spectrochimica Acta Part A 53, 1347 (1997)
281-Benzene Forms Hydrogen-Bonds with Water, S.
Suzuki, P. G. Green, R. E. Bumgarner, S. Dasgupta, and W. A. Goddard III,
Science 257, 942 (1992)
296-Hydrogen Bonding in the Benzene-Ammonia Dimer,
D. A. Rodham, S. Suzuki, R. D. Suenram, F. J. Lovas, S. Dasgupta, W. A. Goddard
III, and G. A. Blake, Nature 362,
735 (1993)
371-Distance Dependent Hydrogen Bond Potentials
for Nucleic Acid Base Pairs for Ab Initio Quantum Mechanical Calculations
(LMP2/cc-pVTZ), K. Brameld, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem.
B 101, 4851 (1997)
188-The Role of Oxygen and Other Chemisorbed
Species on Surface Processes for Metals and Semiconductors; Approaches to
Dynamical Studies of Surface Processes, W. A. Goddard III, J. J. Low, B. D.
Olafson, A. Redondo, Y. Zeiri, M. L. Steigerwald, E. A. Carter, J. N. Allison,
and R. Chang, In Proceedings of the Symposium on The Chemistry and Physics of
Electrocatalysis, J. D. E. McIntyre, M. J. Weaver, and E. B. Yeager, Eds. (The
Electrochemical Soc., Inc., Pennington, NJ, 1984), Vol. 84-12, pp. 63-95.
193-Theoretical Chemistry Comes Alive: Full
Partner with Experiment, W. A. Goddard III, Science 227, 917 (1985)
200-Theoretical Chemistry Comes Alive, W. A.
Goddard III, Engineering and Science 49, 2 (1985)
215-Theoretical Chemistry Comes Alive: Full
Partner with Experiment, William A. Goddard III, In Frontiers in the Chemical
Sciences, W. Spindel and R. M. Simon Eds. (American Association for the
Advancement of Science, Washington, DC, 1986) pp. 131-143.
240-Simulation of Atoms and Molecules, W. A.
Goddard III, In Biotechnology and Materials Science, Chemistry for the Future,
M. L. Good, Ed. (Am. Chem. Soc., Washington, DC, 1988) Chap. 8, pp. 71-84.
293-Atomistic Simulation of Materials, W. A.
Goddard III, N. Karasawa, R. Donnelly, J. Wendel, C. B. Musgrave, J-M.
Langlois, K. T. Lim, S. Dasgupta, J. J. Gerdy, T. Maekawa, X. Chen, H-Q. Ding,
M. N. Ringnalda, R. Friesner, T. Yamasaki, T. Cagin, A. Jain, and J. Kerins, in
Molecular Modeling; The Chemistry of the 21st Century, M. A. Chaer Nascimento,
Ed. (World Scientific Publishing Co. Inc., Rio de Janeiro, Brazil, 1994)
347-Recent Developments in Quantum Mechanics and Molecular Dynamics with Applications to Problems in Materials, Catalysis, and Biochemistry, W. A. Goddard III, Proc. 10th Institute for Fundamental Chemistry 11th Symposium, Kyoto Japan, May 1995, 57 (1996)
425-A
Virtual Test Facility for Simulating the Dynamic Response of Materials, M. Aivazis, W. A. Goddard, D. Merion, M. Ortiz, J.
Pool, and J. Shepherd, Comp. Sci. & Engrg. 2, 42
(2000)
434-Critical
Points and Random Events that Shaped the Early Career of William A. Goddard
III, W. A. Goddard III, J. Phys. Chem. A 104, 2147
(2000)
447-Advanced Simulation of Materials and Catalysts, M. Witko, P. O. Knops-Gerrits, R. Millini, and W. A. Goddard III, J. Mol. Catal. A 166, 1 (2001)
453-Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities, H. Arakawa, M. Aresta, J. N. Armor, M. A. Barteau, E. J. Beckman, A. T. Bell, J. E. Bercaw, C. Creutz, E. Dinjus, D. A. Dixon, K. Domen, D. L. DuBois, J. Eckert, E. Fujita, D. H. Gibson, W. A. Goddard, D. W. Goodman, J. Keller, G. J. Kubas, H. H. Kung, J. E. Lyons, L. E. Manzer, T. J. Marks, K. Morokuma, K. M. Nicholas, R. Periana, L. Que, J. Rostrup-Nielson, W. M. H. Sachtler, L. D. Schmidt, A. Sen, G. A. Somorjai, P. C. Stair, B. R. Stults, and W. Tumas, Che. Rev. 101, 953 (2001)
548. Nanophase-Segregation and Transport in
Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence
Jang SS, Molinero V,
Cagin T, Goddard WA
Journal of Physical Chemistry B, 108 (10): 3149-3157 (2004)
561. Adsorption of atomic H and O
on the (111) surface of Pt3Ni alloys
Jacob T, Goddard WA
Journal of Physical Chemistry B, 108 (24): 8311-8323 (2004)
557. New alkali doped pillared carbon materials designed to
achieve practical reversible hydrogen storage for transportation
Deng WQ, Xu X, Goddard WA
Physical Review Letters, 92 (16):
art. no. 166103 (2004)
586. Hydrogen Storage in LiALH4:
Predictions of the Crystal Structures
and Reaction Mechanisms of Intermediate Phases from Quantum Mechanics
Kang
JK, Lee JY, Muller RP, Goddard WA
Journal of Chemical Physics, 121(21):10623-10633 (2004)