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 structureÐactivity 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. RappŽ, 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. RappŽ, 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.
RappŽ, T. A. Smedley, and W. A. Goddard III, J. Phys. Chem. 85, 2607 (1981)
162-Titanacyclobutane: Structural Considerations,
A. K. RappŽ 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. RappŽ 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. RappŽ and
W. A. Goddard III, J. Am. Chem. Soc. 102,
5114 (1980)
169-Hydrocarbon Oxidation by High-Valent Group VI
Oxides, A. K. RappŽ 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. RappŽ 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 ¨ 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. RappŽ, 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. BrŽdas, 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.