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

 

 

A.  Biological Systems

A.1 Proteins

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)

 

410-Atomic-Level Simulation and Modeling of Biomacromolecules, N. Vaidehi and W. A. Goddard III, in Computational Modeling of Genetic and Biochemical Networks, Chapter 6, J. Bower and H. Bolouri Editors (MIT Press, 2001) pp 161-188.

 

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)

 

A.2 Nucleic Acids

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)

 

A.3 Electronic States in Bio-inorganics

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)

 

A.4 Protein Folding

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)

 

A.5 Ligand Docking and Drug Design

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)

 

A.6 GPCR

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)

 

A.7 Sugars and Carbohydrates

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)

 

A.8 Nonnatural AA

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)

B. Reactions and Catalysis

B.1 Selection Rules for Chemical Reactions

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)

 

B.2 Organic Reaction Intermediates

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)

 

B.3 Organic Reaction Mechanisms

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)

 

B.4 Chemisorbed Species on Metal Surfaces

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)

 

B.5 Reaction Rates

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)

 

B.6 Transition Metal Molecules

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)

 

B.7 Reaction Mechanisms for Inorganic and Organometallic Catalysts

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)

 

B.8 RM for Metal Catalys

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)

 

B.9 RM for Metal-Oxide Catalys

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)

C.  Polymers and Complex organics

C.1 Dendritic Polymers

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)

 

 

 

 

C.2 Bulk Polymers

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)

 

C.3 Nonlinear Optical Properties

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)

 

C.4 Humic acid

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)

 

C.5 Molecular Electronics

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)

 

C.6 functioanl polymers

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)

D.  Semiconductors

D.1 Chemisorbed Species on Semiconductors

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)

 

D.2 Surface Reconstruction of Semiconductors

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)

 

D.3 Defects in Solids

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)

E.  Surfaces, Interfaces, and Tribology

E.1 Scanning Tunneling Microscopy and Atomic Force Microscopy

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)

 

E.2 Corrosion

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)

 

E.3 Scale

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)

 

E.4 Tribology

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)

 

E.5 Asphaltene

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)

 

E.6 Surfactants

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)

F.  Metals

F.1 Bonding in Bulk Metals

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)

 

F.2 Metallic Alloys

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)

 

F.3 Plasticity

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)

 

F.4 chemisorption and catalysis

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)

 

F.5 Melting, glass formation

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)

G.  Ceramics Zeolites and Clays

G.1 Ceramics

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)

 

G.2 Clays

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)

 

G.3 Carbon

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)

H. Environmental

H.1 Hydrophobic Organic

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)

I.  Nanotechnology and Self-Assembly

I.1 Nanotechnology

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)

 

I.2 Self-Assembled Monolayers

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)

 

I.3 Nucleation and Phase Transitions

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)

 

I.4 Rotaxane and Catanane systems

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)

 

I.5 Nanoelectronics

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)

J.  Physical Processes

J.1 Electron Scattering

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)

 

J.2 Photon Processes

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)

K.  Superconductivity

K.1 Superconductivity in Copper Oxides (High Tc)

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)

 

K.2 Superconductivity in Fullerenes

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)

 

K.3 Superconductivity in Organics

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)

L.  Atoms and Small Molecule

L.1  Atoms

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)

 

L.2 Ground States of Molecules

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)

 

L.3 Methylene and Carbenes

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)

 

L.4 Excited States of Molecules

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)

 

L.5 Reaction Surfaces

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)

 

L.6  Clusters

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)

 

M.  METHODOLOGY

M.1 Quantum Mechanics- Generalized Valence Bond (GVB)

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)

 

 

M.2 Quantum Mechanics- GVB Perfect Pairing (GVB-PP)

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)

 

M.3 Quantum Mechanics- GVB-PP Plus Spin Coupling

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)

 

M.4 Quantum Mechanics- Spatial Projection and Resonance

            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)

 

M.5 Pseudospectral- GVB

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)

 

M.6 Configuration Interaction Methods

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)

 

M.7 Density Functional Theory

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)

 

M.8 Periodic Boundary Conditions

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)

 

 

M.9 Pseudopotentials

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)

 

M.10 Force Fields from QM

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)

 

 

 

M.11 Empirical Force Fields

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)

 

M.12 Molecular Dynamics Methods

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)

 

M.13 Monte Carlo Methods

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)

 

M.14 Thermal Conductivity

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)

 

M.15 Multiscale Modeling

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)

 

M.16 ReaxFF

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)

 

M.17 linear scaling

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)

 

M.18 Coarse Grain modeling

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)

 

M.19 Vapor Proessures and Solubilities

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)

 

N.  INTERPRETATION

N.1 Exchange Kinetic Energy View of Bonding

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)

 

N.2 GVB Model of Bonding

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)

 

N.3 The GVB Model for Bonding to Transition Metals

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)

 

N.4  Force Fields

N.4.1 Force Fields from QM

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)

 

O.  REVIEWS

 

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)

 

 

P. FEUL CELL TECHNOLOGY

P.1 Polyeletrolyte Membrances

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)

 

P.2 Solid oxide membranes

 

P.3 Catalytic processes and interfaces

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)

 

P.4 Hydrogen storage

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)