MSC Papers

Papers published by the MSC and Dr. Goddard in reverse chronological order.

In Press:

Exceptional H2 Uptake in Hexagonal Metal-Organic Framework
Han SS and Goddard WA
Angew. Chem. Int. Edi.

Published:

755.

Peptide-nanowire hybrid materials for selective sensing of small molecules
McAlpine MC, Agnew HD, Rohde RD, Agnew HD, Rohde RD, Blanco M, Ahmad Habib, Stuparu AD, Goddard WA and Heath JR
J. Am. Chem. Soc. 130 (29): 9583-9589 (2008)

754.

Improving contact resistance at the nanotube-Cu electrode interface using molecular anchors
Matsuda Y, Deng WQ, Goddard WA
J. Phys. Chem. C 112 (29): 11042-11049 (2008)

753.

Two-electron three-centered bond in side-on (eta(2)) uranyl(V) superoxo complexes
Bryantsev VS, de Jong WA, Cossel KC, Diallo MS, Goddard WA, Groenewold GS, Chien W, Van Stipdonk MJ
J. Phys. Chem. 112 (26): 5777-5780 (2008)

752.

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
Zhu R, Janetzko F, Zhang Y, van Duin ACT, Goddard WA, Salahub DR
Theor. Chem. Acc 120 (4-6): 479-489 (2008)

751.

Electron transport through cyclic disulfide molecular junctions with two different adsorption states at the contact: A density functional theory study
Jang YH, Goddard WA
J. Phys. Chem. 112 (23): 8715-8720 (2008)

750.

Computational studies of the structure and function of two lipid-activated GPCRs
Niemer RK, Abrol R, Goddard WA
J. Recept. Sig. Transd. 28 (1-2): 138-139 (2008)

749.

Acid-catalyzed nucleophilic aromatic substitution: Experimental and theoretical exploration of a multistep mechanism
Jacobsson M, Oxgaard J, Abrahamsson CO, Norrby PO, Goddard WA, Ellervik U
Chemistry - A European Journal 14 (13): 3954-3960 (2008)

748.

Modeling the sorption dynamics of NaH using a reactive force field
Ojwang JGO, Van Santen R, Kramer GJ, van Duin ACT, Goddard WA
J. Chem. Phys. 128 (16): 164714 (2008)

747.

ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia
van Duin, ACT; Merinov, BV; Jang, SS; and Goddard, WA
J. Phys. Chem. A 112 (14): 3133-3140 (2008)

746.

An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds
Wu, YF; Shuler, PJ; Blanco, M; Tang, YC and Goddard, WA
SPE JOURNAL 13 (1): 26-34 (2008)

745.

Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N-2
Kim, H; Kim, HI; Johnson, PV; Beegle LW; Beauchamp JL; Goddard, WA and Kanik, I
Anal. Chem. 80 (6): 1928-1936 (2008)

744.

Dendritic Chelating agents. 2. U(VI) binding to poly(amidoamine) and poly(propyleneimine) dendrimers in aqueous solutions
Diallo, MS; Arasho, W; Johnson, JH and Goddard, WA
Environ. Sci. & Technol. 42 (5): 1572-1579 (2008)

743.

De novo ultrascale atomistic simulations on high-end parallel supercomputers
Nakano, A; Kalia, RK; Nomura, KI; Sharma, A; Vashishta, P; Shimojo, F; van Duin, ACT; Goddard, WA; Biswas, R; Srivastava, D and Yang, LH
Int. J. High Perform. C. Appl. 22 (1): 113-128 (2008)

742.

DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTAO(3), PbxBa1-xTiO3 and Sr7(x)Ba(1-x)TiO(3)
Uludogan, M; Guarin, DP; Gomez, ZE; Cagin, T and Goddard, WA
CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES 24 (2-3): 215-238 (2008)

741.

Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets
Sanz-Navarro, CF; Astrand, PO; Chen, D; Rønning, M; van Duin, ACT; Jacob, T and Goddard, WA
J. Phys. Chem. A 112 (7): 1392-1402 (2008)

740.

Reply to "Comments on 'Refinement of COSMO-SAC and the Applications'"
Sandler, SI; Wang, S; Lin, ST and Goddard, WA
Ind. Eng. Chem. Res. 47 (4): 1353-1354 (2008)

739.

ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
Chenoweth, K; van Duin, ACT and Goddard, WA
J. Phys. Chem. A 112 (5): 1040-1053 (2008)

738.

Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks
Feldmann, MT; Cummings, JC; Kent, DR; Muller, R and Goddard, WA
J. Comp. Chem. 29 (1): 8-16 (2008)

737.

Methylrhenium trioxide revisited: Mechanisms for nonredox oxygen insertion in an M-CH3 bond
Gonzales, JM; Distasio, R; Periana, RA; Godard, WA and Oxgaard, J
J. Am. Chem. Soc. 129 (51): 15794-15804 (2007)

736.

Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic Simulations (vol 111B, pg 1729, 2007)
Jang, SS; Goddard, WA; Kalani, MYS; Myung, D and Frank, CW
J. Phys. Chem. B 111 (51): 14440-14440 (2007)

735.

Silicon nanowires as efficient thermoelectric materials
Author(s): Boukai AI, Bunimovich Y, Tahir-Kheli J, Yu J, Goddard WA, Heath JR
Nature 451 (7175): 168-171 (2008)

734.

Local structure of interstitial Zn in beta-Zn4Sb3
Toberer ES, Sasaki KA, Chisholm CRI, Haile SM, Goddard WA, Snyder GJ
Phys Status Solidi - Rapid Research Letters 1 (6): 253-255 (2007)

733.

Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site
Heo J, Vaidehi N, Wendel J, Goddard WA
J. Mol. Graph. Model. 26 (4): 800-812 (2007)

732.

Wax inhibition by comb-like polymers: Support of the incorporation-perturbation mechanism from molecular dynamics simulations
Jang YH, Blanco M, Creek J, Tang YC, Goddard WA
J. Phys. Chem. B 111 (46): 13173-13179 (2007)

731.

Excited electron dynamics modeling of warm dense matter
Su JT, Goddard WA
Phys. Rev. Lett. 99 (18): Art. No. 185003 (2007)

730.

Mechanism of selective oxidation of propene to acrolein on bismuth molybdates from quantum mechanical calculations
Pudar S, Oxgaard J, Chenoweth K, van Duin ACT, Goddard WA
J. Phys. Chem. C 111 (44): 16405-16415 (2007)

729.

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
Nomura KI, Kalia RK, Nakano A, Vashishta P, van Duin, ACT, Goddard WA
Phys. Rev. Lett. 99 (14): Art. No. 148303 (2007)

728.

Threshold crack speed controls dynamical fracture of silicon single crystals
Buehler MJ, Tang H, van Duin ACT, Goddard WA
Phys. Rev. Lett. 99 (16): Art. No. 165502 (2007)

727.

Metal-organic frameworks provide large negative thermal expansion behavior
Han SS, Goddard WA
J. Phys. Chem. 111 (42): 15185-15191 (2007)

726.

Unraveling the Wacker oxidation mechanisms
Keith JA, Nielsen RJ, Oxgaard J, Goddard WA
J. Am. Chem. Soc. 129 (41): 12342 (2007)

725.

Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
Wang QH, Fang XD, Bai BJ, Liang XL, Shuler PJ, Goddard WA, Tang YC
Biotechnol. and Bioeng. 98 (4): 842-853 (2007)

724.

The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands
Keith JA, Behenna DC, Mohr JT, Ma S, Marinescu SC, Oxgaard J, Stoltz BM and Goddard WA
J. Am. Chem. Soc. 129 (39): 11876+ (2007)

723.

Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data
Kent DR, Muller RP, Anderson AG, Goddard WA, Feldmann MT
J. Compt. Chem. 28 (14): 2309-2316 (2007)

722.

Dendritic anion hosts: Perchlorate uptake by G5-NH2 poly(propyleneimine) dendrimer in water and model electrolyte solutions
Diallo MS, Falconer K, Johnson JH, and Goddard WA
Environ. Sci. Technol. 41 (18):6521-6527 (2007)

721.

Quantum Monte Carlo on graphical processing units
Anderson AG, Goddard WA, Schroder P
Compt. Phys. Commun. 177 (3): 298-306 (2007)

720.

Prediction of the 3D structure of FMRF-amide neuropeptides bound to the mouse MrgC11 GPCR andexperimental validation
Heo JY, Han SK, Vaidehi N, Wendel J, Kekenes-Huskey P and Goddard WA
ChemBioChem 8 (13): 1527-1539 (2007)

719.

Improved designs of metal-organic frameworks for hydrogen storage
Han SS, Deng WQ, Goddard WA
Angew. Chem. Int. Edit. 46 (33): 6289-6292 (2007)

718.

Chiral plaquette polaron theory of cuprate superconductivity
Tahir-Kheli J, Goddard WA
Phys. Rev. B 76 (1): Art. No. 014514 (2007)

717.

Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion
Keith JM, Goddard WA, Oxgaard J
J. Am. Chem. Soc. 129 (34): 10361-10369 (2007)

716.

Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist
Li YY, Zhu FQ, Vaidehi N, Sheinerman F, Reiling S, Morize I, Mu L, Harris K, Ardati A and Laoui A
J. Am. Chem. Soc. 129 (35): 10720-10731 (2007)

715.

Contact resistance properties between nanotubes and various metals from quantum mechanics
Matsuda Y, Deng WQ, Goddard WA
J. Phys. Chem. 111 (29): 11113-11116 (2007)

714.

Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics
Deng WQ, Matsuda Y, Goddard WA
J. Am. Chem. Soc. 129 (32): 9834 (2007)

713.

Lithium-doped metal-organic frameworks for reversible H-2 storage at ambient temperature
Han SS, Goddard WA
J. Am. Chem. Soc. 129 (27): 8422 (2007)

712.

3-dimensional structures of G protein-coupled receptors and binding sites of agonists and antagonists
Goddard WA, Abrol R
Journal of Nutrition, 137 (6): 1528S-1538S Suppl. 1 (2007)

711.

Cyclometallated iridium and platinum complexes with noninnocent ligands
Hirani B, Li J, Djurovich PI, Yousufuddin M, Oxgaard J, Persson P, Wilson SR, Bau R, Goddard WA, Thompson ME
Inorganic Chemistry, 46 (10): 3865-3875 (2007)

710.

Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
Su HB, Nielsen RJ, van Duin ACT, Goddard WA
Phys. Rev. B, 75 (13): Art. No. 134107 (2007)

709.

Origin of static friction and its relationship to adhesion at the atomic scale
Zhang Q, Qi Y, Hector LG, Cagin T., Goddard WA
Phys. Rev. B, 75 (14): Art. No. 144114 (2007)

708.

pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model
Bryantsev VS, Diallo MS, Goddard WA
J. Phys. Chem. A, 111 (20): 4422-4430 (2007)

707.

Understanding DNA based nanostructures
Maiti PK, Pascal TA, Vaidehi N, Goddard WA
J. Nanosci. Nanotech., 7 (6): 1712-1720 Sp. Iss. (2007)

706.

Single-site vanadyl activation, functionalization, and reoxidation reaction mechanism for propane oxidative dehydrogenation on the cubic V4O10 cluster
Cheng MJ, Chenoweth K, Oxgaard J, van Duin A., Goddard WA
J. Phys. Chem. C, 111 (13): 5115-5127 (2007)

705.

Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations
Cozmuta I, Blanco M, Goddard WA
J. Phys. Chem. B, 111 (12): 3151-3166 (2007)

704.

Efficiency of pi-pi tunneling in [2]rotaxane molecular electronic switches
Kim YH, Goddard WA
J. Phys. Chem. C, 111 (12): 4831-4837 (2007)

703.

Linking molecular switches to platinum electrodes studied with DFT
Jacob T, Blanco M, Goddard WA
J. Phys. Chem. C, 111 (6): 2749-2758 (2007)

702.

Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: Classical molecular dynamics approach
Jang SS, Goddard WA
J. Phys. Chem. C, 111 (6): 2759-2769 (2007)

701.

Mechanistic analysis of iridium heteroatom C-H activation: Evidence for an internal electrophilic substitution mechanism
Oxgaard J, Tenn WJ, Nielsen RJ, Periana RA, Goddard WA
Organometallics, 26 (7): 1565-1567 (2007)

700.

Methane activation with rhenium catalysts. 1. Bidentate oxygenated ligands
Gonzales JM, Oxgaard J, Periana RA, Goddard WA
Organometallics, 26 (6): 1505-1511 (2007)

699.

Functional selectivity of dopamine D-1 receptor agonists in regulating the fate of internalized receptors
Ryman-Rasmussen JP, Griffith A, Oloff S, Vaidehi N, Brown J, Goddard WA, Mailman RB
Neuropharmacology, 52 (2): 562-575 (2007)

698.

A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
Nakano A, Kalia RK, Nomura K, Goddard WA
Comp. Mat. Sci., 38 (4): 642-652 (2007)

697.

Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations
Jang SS, Goddard WA, Kalani MYS
J. Phys. Chem. B, 111 (7): 1729-1737 (2007)

696.

Toward electrochemically controllable tristable three-station [2]catenanes
Ikeda T, Saha S, Aprahamian I, Leung KCF, Williams A., Deng WQ, Flood AH, Goddard WA, Stoddart JF
Chemistry-An Asian Journal, 2 (1): 76-93 (2007)

695.

Solvent quality changes the structure of G8 PAMAM dendrimer, a disagreement with some experimental interpretations
Maiti PK, Goddard WA
J. Phys. Chem. B 110 (51): 25628-25632 (2006)

694.

Scanning tunneling microscopy of ethylated Si(111) surfaces prepared by a chlorination/alkylation process
Yu HB, Webb LJ, Solares SD, Cao PG, Goddard WA, Heath JR, Lewis NS
J. Phys. Chem. B 110 (47): 23898-23903 (2006)

693.

Dynamic friction force in a carbon peapod oscillator
Su HB, Goddard WA, Zhao Y
Nanotech., 17 (22): 5691-5695 (2006)

692.

Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond
Keith JM, Muller RP, Kemp RA, Goldberg KI, Goddard WA, Oxgaard J
Inorg. Chem., 45 (24): 9631-9633 (2006)

691.

Charge and polarization distributions at the 90 degrees domain wall in barium titanate ferroelectric
Zhang QS, Goddard WA
Appl. Phys. Let., 89 (18): Art. No. 182903 (2006)

690.

Heterolytic CH activation and catalysis by an O-donor iridium-hydroxo complex
Tenn WJ, Young KJH, Oxgaard J, Nielsen RJ, Goddard WA, Periana RA
Organometallics, 25 (21): 5173-5175 (2006)

689.

Strong configurational dependence of elastic properties for a binary model metallic glass
Duan G, Lind ML, Demetriou MD, Johnson WL, Goddard WA, Cagin T, Samwer K
Appl. Phys. Let., 89 (15): Art. No. 151901 (2006)

688.

The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric
Zhang QS, Cagin T, Goddard WA
Proc. Nat. Acad. Sci. USA, 103 (40): 14695-14700 (2006)

687.

Modeling the human PTC bitter-taste receptor interactions with bitter tastants
Floriano WB, Hall S, Vaidehi N, Kim U, Drayna D, Goddard WA
J. Mol. Mod. 12 (6): 931-941 (2006)

686.

Multi-Paradigm Multi-scale simulations for fuel cell catalysts and membranes
Goddard WA, Merinov B, van Duin A, Jacob T, Blanco M, Molinero V, Jang SS, Jang YH
Molecular Simulations, 32, 251-268 (2006)

685.

The Predicted 3D Structures of the Human M1 Muscarinic Acetylcholine Receptor with Agonist or Antagonist Bound
Joyce Yao-chun Peng, Nagarajan Vaidehi, Spencer E. Hall, William A. Goddard III
ChemMedChem, 1 (8): 878-890 (2006)

684.

Heterolytic CH activation with a cyclometalated platinum(II) 6-phenyl-4,4 '-di-tert-butyl-2,2-bipyridine complex
Young KJH, Meier SK, Gonzales JM, Oxgaard J, Goddard WA & Periana RA
A Organometallics, 25 (20): 4734-4737 (2006)

683.

Continuous self-avoiding walk with application to the description of polymer chains
Li YY, Goddard WA
J. Phys. Chem. B, 110 (37): 18134-18137 (2006)

682.

Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation
Vaidehi N, Schlyer S, Trabanino RJ, Floriano WB, Abrol R, Sharma S, Kochanny M, Koovakat S, Dunning L, Liang M, Fox JM, de Mendonca FL, Pease JE, Goddard WA & Horuk R
J. Biol. Chem., 281 (37): 27613-27620 (2006)

681.

Exploring the molecular mechanism for color distinction in humans
Trabanino, RJ; Vaidehi, N; Goddard, WA
J. Phys. Chem. B, 110 (34): 17230-17239 (2006)

680.

STRUCTFAST: Protein sequence remote homology detection and alignment using novel dynamic programming and profile-profile scoring
Debe, DA; Danzer, JF; Goddard, WA; Poleksic, A
Proteins-Structure Function and Bioinformatics, 64 (4): 960-967 (2006)

679.

Sulfation patterns of glycosaminoglycans encode molecular recognition and activity
Gama, CI; Tully, SE; Sotogaku, N; Clark, PM; Rawat, M; Vaidehi, N; Goddard, WA; Nishi, A; Hsieh-Wilson, LC
Nature Chemical Biology, 2 (9): 467-473 (2006)

678.

Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx
Goddard, WA; van Duin, A; Chenoweth, K; Cheng, MJ; Pudar, S; Oxgaard, J; Merinov, B; Jang, YH; Persson, P
Topics in Catalysis, 38 (1-3): 93-103 (2006)

677.

Erratum: Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure (vol 71, pg 224208, 2005)
Duan, G; Xu, DH; Zhang, Q; Zhang, G; Cagin, T; Johnson, WL; Goddard, WA
Phys. Rev. B, 74 (1): Art. No. 019901 (2006)

676.

Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes
Nielsen, RJ; Goddard, WA
J. Am. Chem. Soc., 128 (30): 9651-9660 (2006)

675.

Quantum mechanics calculations of the thermodynamically controlled coverage and structure of alkyl monolayers on Si(111) surfaces
Nemanick, EJ; Solares, SD; Goddard, WA; Lewis, NS
J. Phys. Chem. B, 110 (30): 14842-14848 (2006)

674.

Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances
Wang, S; Lin, ST; Chang, J; Goddard, WA; Sandler, SI
Ind. Eng. Chem. Res., 45 (16): 5426-5434 (2006)

673.

Facile functionalization of a metal carbon bond by O-atom transfer
Conley, BL; Ganesh, SK; Gonzales, JM; Tenn, WJ; Young, KJH; Oxgaard, J; Goddard, WA; Periana, RA
J. Am. Chem. Soc., 128 (28): 9018-9019 (2006)

672.

First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices
Kim, YH; Tahir-Kheli, J; Schultz, PA; Goddard, WA
Phys. Rev. B, 73 (23): Art. No. 235419 JUN (2006)

671.

Molecular modeling of carbohydrates with no charges, no hydrogen bonds, and no atoms
Molinero, V; Goddard, WA
NMR Spectroscopy and Computer Modeling of Carbohydrates: Recent Advances, Book series title: ACS SYMPOSIUM SERIES, 930: 271-284 (2006)

670.

Cluster phase chemistry: Gas-phase reactions of anionic sodium salts of dicarboxylic acid clusters with water molecules
Kim, HI; Goddard, WA; Beauchamp, JL
J. Phys. Chem. A, 110 (25): 7777-7786 (2006)

669.

Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II)
Ziatdinov, VR; Oxgaard, J; Mironov, OA; Young, KJH; Goddard, WA; Periana, RA
J. Am. Chem. Soc., 128 (23): 7404-7405 (2006)

668.

Water formation on Pt and Pt-based alloys: A theoretical description of a catalytic reaction
Jacob T, Goddard WA
Chemphyschem, 7 (5): 992-1005 (2006)

667.

Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons
Conley, BL; Tenn, WJ; Young, KJH; Ganesh, SK; Meier, SK; Ziatdinov, VR; Mironov, O; Oxgaard, J; Gonzales, J; Goddard, WA; Periana, RA
J. Mol. Catal. A-Chem., 251 (1-2): 8-23 Sp. Iss. SI (2006)

666.

Reply to comment on "Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances"
Wang, S; Lin, ST; Chang, J; Goddard, WA; Sandler, SI
Ind. Eng. Chem. Res., 45 (10): 3767-3767 (2006)

665.

Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface
Solares, SD; Michalak, DJ; Goddard, WA; Lewis, NS
J. Phys. Chem. B, 110 (16): 8171-8175 (2006)

664.

Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heathmolecular switch: Density functional theory study with continuum-solvation model
Jang, YH; Goddard, WA
J. Phys. Chem. B, 110 (15): 7660-7665 (2006)

663.

Structures and properties of newton black films characterized using molecular
Jang, SS; Goddard, WA
J. Phys. Chem. B, 110 (15): 7992-8001 (2006)

662.

Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations
McClendon, CL; Vaidehi, N; Kam, VWT; Zhang, DQ; Goddard, WA
Protein Eng. Design & Selection, 19 (5): 195-203 (2006)

661.

Possible performance improvement in [2]catenane molecular electronic switches
Kim, YH; Jang, SS; Goddard, WA
Appl. Phys. Let., 88 (16): Art. No. 163112 (2006)

660.

Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: A quantum mechanical study
Tong, CH; Blanco, M; Goddard, WA; Seinfeld, JH
Environ. Sci. & Tech., 40 (7): 2333-2338 (2006)

659.

Dynamic behavior of fully solvated beta 2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist
Spijker, P; Vaidehi, N; Freddolino, PL; Hilbers, PAJ; Goddard, WA
P. Natl. Acad. Sci., 103 (13): 4882-4887 (2006)

658.

Chlorination-methylation of the hydrogen-terminated silicon(111) surface can induce a stacking fault in the presence of etch pits
Solares, SD; Yu, HB; Webb, LJ; Lewis, NS; Heath, JR; Goddard, WA
J. Am. Chem. Soc., 128 (12): 3850-3851 (2006)

657.

Mechanistic investigation of iridium-catalyzed hydrovinylation of olefins
Oxgaard, J; Bhalla, G; Periana, RA; Goddard, WA
Organometallics, 25 (7): 1618-1625 (2006)

656.

Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation
Keith, JA; Oxgaard, J; Goddard, WA
J. Am. Chem. Soc., 128 (10): 3132-3133 (2006)

655.

Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals
Persson, P; Lundqvist, MJ; Ernstorfer, R; Goddard, WA; Willig, F
Journal of Chemical Theory and Computation, 2 (2): 441-451 (2006)

654.

Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field
Buehler, MJ; van Duin, ACT; Goddard, WA
Phys. Rev. Lett., 96 (9): Art. No. 095505 (2006)

653.

Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field
Ludwig, J; Vlachos, DG; van Duin, ACT; Goddard, WA
J. Phys. Chem. B, 110 (9): 4274-4282 (2006)

652.

Alkylation of phenol: A mechanistic view
Ma, QS; Chakraborty, D; Faglioni, F; Muller, RP; Goddard, WA; Harris, T; Campbell, C; Tang, YC
J. Phys. Chem. A, 110 (6): 2246-2252 (2006)

651.

Atomic-level simulations of Seeman DNA nanostructures: The paranemic crossover in salt solution
Maiti, PK; Pascal, TA; Vaidehi, N; Heo, J; Goddard, WA
Biophys. J., 90 (5): 1463-1479 (2006)

650.

Ni-dispersed fullerenes: Hydrogen storage and desorption properties
Weon Ho Shin, Seong Ho Yang, William A. Goddard III and Jeung Ku Kang
Appl. Phys. Let. 88: Art. No. 053111 (2006)

649.

Density functional theory study of the geometry, energetics, and reconstruction process of Si(111) surfaces
Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA
Langmuir 21 (26): 12404-12414 (2005)

648.

An electrochemical color-switchable RGB dye: Tristable [2]catenane
Deng WQ, Flood AH, Stoddart JF, and Goddard WA
J. Am. Chem. Soc., 127 (46): 15994-15995 (2005)

647.

Nanopores of carbon nanotubes as practical hydrogen storage media
Han SS, Kim HS, Han KS, Lee JY, Lee HM, Kang JK, Woo SI, van Duin ACT, and Goddard WA
Appl. Phys. Let. 87 (21): Art. No. 213113 (2005)

646.

Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study
Chisholm CRI, Jang YH, Haile SM, and Goddard WA
Phys. Rev. B, 72 (13): Art. No. 134103 (2005)

645.

Hydrovinylation of olefins catalyzed by an iridium complex via CH activation
Bhalla G, Oxgaard J, Goddard WA, and Periana RA
Organometallics, 24 (23): 5499-5502 (2005)

644.

Molecular dynamics simulation of amphiphilic bistable [2]rotaxane Langmuir monolayers at the air/water interface
Jang SS, Jang YH, Kim YH, Goddard WA, Jang WC, Heath JR, Laursen BW, Flood AH, Stoddart JF, Norgaard K, and Bjornholm T
J. Am. Chem. Soc., 127 (42): 14804-14816 (2005)

643.

Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study (vol 122, art no 244703, 2005)
Kim YH, Jang SS, Goddard WA
J. Chem. Phys., 123 (16): Art. No. 169902 (2005)

642.

Enhancing 2-iodoxybenzoic acid reactivity by exploiting a hypervalent twist
Su JT, Goddard WA
J. Am. Chem. Soc., 127 (41): 14146-14147 (2005)

641.

CH activation with an O-donor iridium-methoxo complex
Tenn WJ, Young KJH, Bhalla G, Oxgaard J, Goddard WA and Periana RA
J. Am. Chem. Soc., 127 (41): 14172-14173 (2005)

640.

Intramolecular hydrogen bonding in disubstituted ethanes: General considerations and methodology in quantum mechanical calculations of the conformational equilibria of succinamate monoanion
Rudner, MS; Kent, DR; Goddard, WA; and Roberts, JD
J. Phys. Chem. A, 109 (40): 9083-9088 (2005)

639.

Intramolecular hydrogen bonding in disubstituted ethanes. A comparison of (NHO-)-O-... and (OHO-)-O-... hydrogen bonding through conformational analysis of 4-amino-4-oxobutanoate (succinamate) and monohydrogen 1,4-butanoate (monohydrogen succinate) anions
Rudner, MS; Jeremic, S; Petterson, KA; Kent, DR; Brown, KA; Drake, MD; Goddard WA and Roberts, JD
J. Phys. Chem. A, 109 (40): 9076-9082 (2005)

638.

Pd-mediated activation of molecular oxygen in a nonpolar medium
Keith, JM; Nielsen, RJ; Oxgaard, J; and Goddard, WA
J. Am. Chem. Soc., 127 (38): 13172-13179 (2005)

637.

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development
Han, SS; Kang, JK; Lee, HM; van Duin, ACT; and Goddard, WA
J. Chem. Phys., 123 (11): Art. No. 114703 (2005)

636.

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption
Han, SS; Kang, JK; Lee, HM; van Duin, ACT; and Goddard WA
J. Chem. Phys., 123 (11): Art. No. 114704 (2005)

635.

Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper
Xu, P; Cagin, T; Goddard, WA
J. Chem. Phys., 123 (10): Art. No. 104506 (2005)

634.

A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
Kang, JK; Kim, SY; Han, YS; Muller R; and Goddard, WA
Appl. Phys. Let., 87 (11): Art. No. 111904 (2005)

633.

Mechanical properties of connected carbon nanorings via molecular dynamics simulation
Chen, N; Lusk, MT; van Duin, ACT: and Goddard, WA
Phys. Rev. B, 72 (8): Art. No. 085416 (2005)

632.

Influence of the carbon nanotube probe tilt angle on the effective probe stiffness and image quality in tapping-mode atomic force microscopy
Solares, SD; Matsuda, Y; Goddard, WA
J. Phys. Chem. B, 109 (35): 16658-16664 (2005)

631.

Dielectric breakdown in SiO2 via electric field induced attached hydrogen defects
Tahir-Kheli, J; Miyata, M; Goddard, WA
Microelectron. Eng. 127 (80): 174-177 (2005)

630.

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations
Benitez, D; Goddard, WA
J. Am. Chem. Soc. 127 (35): 12218-12219 (2005)

629.

Characterization of nanoparticles and colloids in aquatic systems 1. Small angle neutron scattering investigations of Suwannee River fulvic acid aggregates in aqueous solutions
Diallo MS, Glinka CJ, and Goddard, WA
J. Am. Chem. Soc. 7 (4-5): 435-448 (2005)

628.

Synthesis, structure, and reactivity of O-donor Ir(III) complexes: C-H activation studies with benzene
Bhalla G, Liu XY, Oxgaard J, Goddard WA, Periana RA
J. Am. Chem. Soc. 127 (32): 11372-11389 (2005)

627.

Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide
van Duin ACT, Zeiri Y, Dubnikova F, Kosloff R, Goddard WA
J. Am. Chem. Soc. 127 (31): 11053-11062 (2005)

626.

Atomic simulations of kinetic friction and its velocity dependence at Al/Al and alpha-Al2O3/alpha-Al2O3 interfaces
Zhang Q, Qi Y, Hector LG, Cagin T, Goddard WA
Phys. Rev. B 72 (4): Art. No. 045406 (2005)

625.

Aminomethanol water elimination: Theoretical examination
Feldmann MT, Widicus SL, Blake GA, Kent DR, Goddard WA
J. Chem. Phys. 123 Art. No. 034304 (2005)

624.

Microscopic mechanism of water diffusion in glucose glasses
Molinero V, Goddard WA
Phys. Rev. Lett. 95 (4): Art. No. 045701 (2005)

623.

Linear artificial molecular muscles
Liu Y, Flood AH, Bonvallett PA, Vignon SA, Northrop BH, Tseng HR, Jeppesen JO, Huang TJ, Brough B, Baller M, Magonov S, Solares SD, Goddard WA, Ho CM, Stoddart JF
J. Am. Chem. Soc. 127 (27): 9745-9759 (2005)

622.

Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study
Kim YH, Jang SS, Goddard WA
Journal Of Chemical Physics 122 (24): Art. No. 244703 (2005)

621.

A Perspective of Materials Modeling
Goddard WA
Handbook of Materials Modeling, S. Yip, Ed. (2005 Springer, Printed in the Netherlands), pp: 2701-2711

620.

Anti-markovnikov hydroarylation of unactivated olefins catalyzed by a bis-tropolonato iridium(III) organometallic complex
Bhalla G, Oxgaard J, Goddard WA, Periana RA
Organometallics 24 (13): 3229-3232 (2005)

619.

Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure
Duan G, Xu DH, Zhang Q, Zhang GY, Cagin T, Johnson WL, Goddard WA
Physical Review B 71 (22): Art. No. 224208 (2005)

618.

Liquefaction of H-2 molecules upon exterior surfaces of carbon nanotube bundles
Han SS, Kang JK, Lee HM, van Duin ACT, Goddard WA
Applied Physics Letters 86 (20): Art. No. 203108 (2005)

617.

Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE
Jang SS, Lin ST, Cagin T, Molinero V, Goddard WA
Journal of Physical Chemistry B 109 (20): 10154-10167 (2005)

616.

Simulations on the thermal decomposition of a poly (dimethylsiloxane) polymer using the ReaxFF reactive force field
Chenoweth K, Cheung S, van Duin ACT, Goddard WA, Kober EM
Journal Of The American Chemical Society 127 (19): 7192-7202 (2005)

615.

Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales
Lin ST, Maiti PK, Goddard WA
Journal of Physical Chemistry B 109 (18): 8663-8672 (2005)

614.

First-principles study of the switching mechanism of [2]catenane molecular electronic devices
Kim YH, Jang SS, Jang YH, Goddard WA
Physical Review Letters 94 (15): Art. No. 156801 (2005)

613.

Molecular dynamics simulation study on a monolayer of half [2]rotaxane self-assembled on Au(111)
Jang YH, Jang SS, Goddard WA
Journal of The American Chemical Society 127 (13): 4959-4964 (2005)

612.

Ligand-field excited states of metal hexacarbonyls
Hummel P, Oxgaard J, Goddard WA, Gray HB
Inorganic Chemistry 44 (7): 2454-2458 (2005)

611.

Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design
Strachan A, Goddard WA
Applied Physics Letters 86 (8): Art. No. 083103 (2005)

610.

Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912-93
Hummel P, Vaidehi N, Floriano WB, Hall SE, Goddard WA
Protein Science 14 (3): 703-710 (2005)

609.

Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups
Diallo MS, Christie S, Swaminathan P, Johnson JH, Goddard WA
Environmental Science & Technology 39 (5): 1366-1377 (2005)

608.

Thermal decomposition of RDX from reactive molecular dynamics
Strachan A, Kober EM, van Duin ACT, Oxgaard J, Goddard WA
Journal of Chemical Physics 122 (5): Art. No. 054502 (2005)

607.

Effect of solvent and pH on the structure of PAMAM dendrimers
Maiti PK, Cagin T, Lin ST, Goddard WA
Macromolecules 38 (3): 979-991 (2005)

606.

ReaxFF(MgH) reactive force field for magnesium hydride systems
Cheung S, Deng WQ, van Duin ACT, Goddard WA
Journal of Physical Chemistry A 109 (5): 851-859 (2005)

605.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
Xu X, Zhang QS, Muller RP, Goddard WA
Journal of Chemical Physics 122 (1): 014105 (2005)

604.

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption
Faglioni F, Goddard WA
Journal of Chemical Physics 122 (1): 014704 (2005)

603.

Ligand field strengths of carbon monoxide and cyanide in octahedral coordination
Hummel P, Oxgaard J, Goddard WA, Gray HB
Journal of Coordination Chemistry 58 (1): 41-45 (2005)

602.

Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes
Nielson KD, van Duin ACT, Oxgaard J, Deng WQ, Goddard WA
Journal of Physical Chemistry A 109 (3): 493-499 (2005)

601.

Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies
Jacob T, Goddard WA
Journal of Physical Chemistry B109 (1): 297-311 (2005)

600.

Low-temperature STM images of methyl-terminated Si(111) surfaces
Yu HB, Webb LJ, Ries RS, Solares SD, Goddard WA, Heath JR, Lewis NS
Journal of Physical Chemistry B 109 (2): 671-674 (2005)

599.

Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
Jang SS, Jang YH, Kim YH, Goddard WA, Flood AH, Laursen BW, Tseng HR, Stoddart JF, Jeppesen JO, Choi JW, Steuerman DW, DeIonno E, Heath JR
Journal of The American Chemical Society 127 (5): 1563-1575 (2005)

598.

A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes
Deng WQ, Xu X, Goddard WA
Nano Letters 4 (12): 2331-2335 (2004)

597.

Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117
Jang SS, Molinero V, Cagin T, Goddard WA
Solid State Ionics 175 (1-4): 805-808 Sp. Iss. SI, (2004)

596.

Mechanisms of single-walled carbon nanotube probe-sample multistability in tapping mode AFM imaging
Solares SD, Esplandiu MJ, Goddard WA, Collier CP
Journal Of Physical Chemistry B 109 (23): 11493-11500 (2005)

595.

Fluorinated imidazoles as proton carriers for water-free fuel cell membranes
Deng WQ, Molinero V, Goddard WA
Journal of The American Chemical Society 126 (48): 15644-15645 (2004)

594.

The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number
Maiti PK, Pascal TA, Vaidehi N, Goddard WA
Nucleic Acids Research, 32 (20): 6047-6056 (2004)

593.

Accurate energies and structures for large water clusters using the X3LYP hybrid density functional
Su JT, Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (47): 10518-10526 (2004)

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)

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)

590.

Optimization and application of lithium parameters for the reactive force field, ReaxFF Han SS, van Duin ACT, Goddard WA, Lee HM
Journal of Physical Chemistry A 109 (20): 4575-4582 (2005)

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)

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)

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)

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)

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)

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)

583.

Assessment of Handy-Cohen optimized exchange density functional (OPTX)
Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (40): 8495-8504 (2004)

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)

581.

Mechanistic analysis of hydroarylation catalysts
Oxgaard J, Periana RA, Goddard WA
Journal Of The American Chemical Society, 126 (37): 11658-11665 (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)

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)

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)

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)

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)

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)

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)

573.

Structure of PAMAM dendrimers: Generations 1 through 11
Maiti PK, Cagin T, Wang GF, Goddard WA
Macromolecules, 37 (16): 6236-6254 (2004)

572.

Molecular dynamics study of a surfactant-mediated decane-water interface: Effect of molecular architecture of alkyl benzene sulfonate
Jang SS, Lin ST, Maiti PK, Blanco M, Goddard WA, Shuler P, Tang YC
Journal of Physical Chemistry B, 108 (32): 12130-12140 (2004)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

560.

A new alligator-clip compound for molecular electronics
Jacob T, Blanco M, Goddard WA
Chemical Physics Letters, 390 (4-6): 352-357 (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)

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)

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)

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)

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)

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) B

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)

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)

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)

550.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Xu X and Goddard WA
PNAS, 101 (9): 2673-2677 (2004)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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
The Jounal of Physical Chemistry B, 107, 11549-11557 (2003)

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)

522.

Catalytic role of boron atoms in self-iinterstitial clustering in Si
Gyeong S. Hwang and William A. Goddard III
Applied Physics Letters, 83, 1047-1049 (2003)

521.

Atomistic simulations of the LaMnO3 (110) polar surface
E. A. Kotomin, E. Heifets, J. Maier and W. A. Goddard III
Physical Chemistry Chemical Physics 5, 4180-4184 (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)

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)

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)

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)

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)

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)

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)

513.

The structure-activity 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)

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)

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)

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)

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)

508.

Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD
Youyong Li, William A. Goddard III and N. Sanjeeva Murthy
Macromolecules, 36, 900-907 (2003)

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)

506.

Peroxone chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3/ H2O2
Xin Xu and William A. Goddard III
PNAS, 99, 15308 (2002)

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)

504.

Ab initio evidence for the formation of impurity d(3z)(2)-(2)(r) holes in doped La2-xSrxCuO4
Perry JK, Tahir-Kheli J, Goddard WA
Phys. Rev. B, 65 (14): Art. No. 144501 (2002)

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)

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)

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)

500.

An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic
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)

499.

Nylon 6 Crystal Structures, Folds, and Lamellae from Theory
Youyong Li and William A. Goddard III
Macromolecules, 35, 8440 (2002)

498.

Prediction of structure and function of G protein-coupled receptors
Nagarajan Vaidehi, Wely B. Floriano, Spencer E. Hall, Peter Freddolino, Eun Jung Choi, Georgios Zamanakos, and William A. Goddard III
PNAS, 99, 12623 (2002)

497.

The MSXX Force Field for the Braium Sulfate-Water Interface
Yun Hee Jang, 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, MO (M=Cr, Mo, W; x=1,2,3)
Xin Xu, F. Faglioni, and William A. Goddard III
J. Phys. Chem A, 106, 7171 (2002)

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)

494.

The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
William A. Goddard III, Qingsong Zhang, Mustafa Uludogan, Alejandro Strachan, Tahir Cagin
Fundamental Physics of Ferroelectrics 2002, 45-55, edited by R. E. Cohen

493.

A multiscale approach for modeling crystalline solids
Alberto M. Cuitino, Laurent Stainier, Guofeng Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard and Michael Ortiz
Journal of Computer-Aided Materials Design, 8, 127 (2001)

492.

An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Euilibria of Butancedinitrile
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)

491.

Ab-initio studies of pressure induced phase transition inBaO
Mustafa Uludogan, Tahir Cagin, Alejandro Strachan and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 193 (2001)

490.

A detailed model for the decomposition of nitramines: RDX and HMX
Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 203 (2001)

489.

Kinks in the a/2<111> screw dislocation in Ta
Guofeng Wang, Alejandro Strachan, Tahir Cagin and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 117 (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)

487.

Viscosities of liquid metal alloys from nonequilibrium molecular
Yue Qi, Tahir Cagin, Yoshitaka Kimura and William A. Goddard III
Journal of Computer-Aided Materials Design, 8, 223 (2001)

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)

485.

Diffusion of the Diboron Pair in Silicon
Gyeong S. Hwang and William A. Goddard III *
Phys. Rev. Lett., 89, 0555901 (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)

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)

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)

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)

480.

Molecular Dynamics Simulations 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)

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)

478.

Valence Bond Theory
Richard P. Muller, William A. Goddard III
Encyclopedia of Physical Science and Technology, Associated Press, 3rd Edition, 17, 411 (2002)

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)

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)

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, (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)

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:(2) 509-516 JAN 2002

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: (1-2) 29-35 SEP 3 2001

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: (41) 9396-9409 OCT 18 2001

470.

Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite
Sungu Hwang, M. Blanco, and W. A. Goddard III
J. Phy. Chem. B, Vol. 105, Number 44, pp10746-10752 (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, pp 161 - 188 (2001) Editor: James M. Bower and Hamid Bolouri Publisher: The MIT Press

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, pp 158-177 (2001) Editor: J. Woods Halley Publisher: Oxford University Press

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
JOURNAL OF CHEMICAL PHYSICS, Vol 115, Iss 12, pp 5620-5624 (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, Vol 293, Iss 5536, pp 1806-1811 (2001)

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, Vol 11, Iss 5, pp 329-343 (2001)

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, Vol 11, Iss 5, pp 345-346 (2001)

463.

Methane activation on Methane Mono-Oxygenase mimics
PPHJM Knops-Gerrits, A. Fukuoka and W. A. Goddard III
Journal of Inorganic Biochemistry, Vol 86, Iss 1, pp 297-297 (2001)

462.

Ab initio investigation of ethane dissociation using generalized transition state theory
F. Lorant, F. Behar, W. A. Goddard III and YC Tang
Journal of Physical Chemistry A, Vol 105, Iss 33, pp 7896-7904 (2001)

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, Vol 40, Iss17, pp 4310-4318 (2001)

460.

Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations
Yunhee Jang and W. A. Goddard III
Topics in Catalysis, Vol 15, Iss 2-4, pp 273-289 (2001)

459.

Melting and crystallization in Ni nanoclusters: The mesoscale regime
Y. Qi, Cagin T, Johnson WL and W. A. Goddard III
Journal of Chemical Physics, Vol 115, Iss 1, pp 385-394 (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)

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)

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)

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)

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)

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
Chem. Rev. 101, 953 (2001)

452.

CF₂XCF₂X and CF₂XCF$_2 \cdot$ 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)

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)

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)

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)

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)

447.

Advanced Simulation of Materials and Catalysts
M. Witko, P. P. Knops-Gerrits, R. Millini, and W. A. Goddard III
J. Mol. Catal. A 166, 1 (2001)

446.

Critical Behavior in Spallation Failure of Metals
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. B 63, 060103 (2001)

445.

First Principles Calculation of pK_a 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)

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)

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)

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)

441.

Stabilization of $\alpha$-Helices by Dipole-Dipole Interactions within $\alpha$-Helices
C. Park and W. A. Goddard III
J. Phys. Chem. B 104, 7784 (2000)

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)

439.

QM(DFT) and MD Studies on Formation Mechansims of C₆₀ Fullerenes
X. Hua, T. Cagin, J. Che, and W. A. Goddard III
Nanotech. 11, 85 (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)

437.

Thermal Conductivity of Carbon Nanotubes
J. Che, T. Cagin, and W. A. Goddard III
Nanotech. 11, 65 (2000)

436.

Theoretical Simulations of Surface Relaxation for Perovskite Titanates
E. A. Kotomin, E. Heifets, W. A. Goddard III, P. W. M. Jacobs, and G. Borstel
In Defects and Surface-Induced Effects in Advanced Perovskites, G. Borstel, A. Krumins, and D. Millers, Editors (2000 Kluwer Academic Publishers), pp. 209-220

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 Asphaltenes and Asphalts, 2. Developments in Petroleum Science, 40B, T. F. Yen and G. V. Chilingarian, Editors (Elsevier Science B. V. 2000) Chapter 5, pp. 103-127

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)

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

432.

Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH_n-m(CH₃)_m with m = 1,2,3 and $m \leq n$ on Pt, Ir, Os, Pd, Rh, and Ru
J. Kua, F. Faglioni, and W. A. Goddard III
J. Am. Chem. Soc. 122, 2309 (2000)

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)

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)

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)

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)

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, and W. A. Goddard III
J. Phys. Chem. A 104, 2261 (2000)

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)

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. and Engrg. 2, 42 (2000)

424.

Phase Diagram of MgO from Density-Functional Theory and Molecular Dynamics Simulations
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. 60, 15084 (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)

422.

First Principles Prediction of Protein Folding Rates
D. A. Debe and W. A. Goddard III
J. Mol. Biol. 294, 619 (1999)

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)

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)

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)

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)

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)

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)

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)

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)

413.

Recent Advances in Simulation of Dendritic Polymers
T. Cagin, P. J. Miklis, G. Wang, G. Zamanakos, R. Martin, H. Li, D. T. Mainz, V. Nagarajan, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 543, 299 (1999)

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)

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)

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.

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)

408.

Simulation and Experiments on Friction and Wear of Diamond: A Material for MEMS and NEMS Application
T. Cagin, J. Che, M. N. Gardos, A. Fijany, and W. A. Goddard III
Nanotech. 10, 278 (1999)

407.

Mechanism and Energetics for Complexation of ⁹⁰Y with 1,4,7,10-Tetraazacyclododec-ane-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)

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)

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)

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)

403.

GVB-RP: A Reliable MCSCF Wave Function for Large Systems
F. Faglioni and W. A. Goddard III
Intl. J. Quantum Chem. 73, 1 (1999)

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)

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)

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)

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. Mater. Sci. 14, 135 (1999)

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)

397.

Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5'-Dehydroxy Analogues of 2'-Deoxyribose and Ribose Sugars
K. A. Brameld and W. A. Goddard III
J. Am. Chem. Soc. 121, 985 (1999)

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)

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)

394.

Chemisorption of Organics on Platinum: Part II. Chemisorption of C₂H_x and CH_x on Pt(111)
J. Kua and W. A. Goddard III
J. Phys. Chem. 102, 9492 (1998)

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)

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. C. Nascimento, G. B. Domont, and W. A. Goddard III
Prot. Sci. 7, 2301 (1998)

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)

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)

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. D'Hol-lander, G. R. Joubert, F. J. Peters, and U. Tottenberg Editors, pp. 505 (1998)

388.

Conformational Equilibra of $\beta$-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)

387.

Kinetic Steps for Alpha Helix Formation
R. A. Bertsch, N. Vaidehi, and W. A. Goddard III
Proteins 33, 343 (1998)

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)

385.

Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures
N. T. Huff, E. Demiralp, T. Cagin, and W. A. Goddard III
XVIII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp 61 (1998)

384.

New Interatomic Potentials for Silica
E. Demiralp, T. Cagin, N. T. Huff, and W. A. Goddard III
XVIII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp 11 (1998)

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)

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)

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. Stroud, and J. R. Smith Editors, pg. 287 (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)

379.

Correlation Analysis of Chemical Bonds
T. Yamasaki and W. A. Goddard III
J. Phys. Chem. 102, 2919 (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, 4276 (1998)

377.

Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors
E. Demiralp and W. A. Goddard III
J. Phys. Chem. 102, 2466 (1998)

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)

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)

374.

Conduction Properties of the Organic Superconductor $\kappa$-(BEDT-TTF₂Cu(NCS)₂ Based on Hubbard-unrestricted-Hartree-Fock Band Calculations
E. Demiralp and W. A. Goddard III
Phys. Rev. B 56, 907 (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)

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)

371.

Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from Ab Initio Quantum Mechnical Calculations (LMP2/cc-pVTZ)
K. Brameld, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. B 101, 4851 (1997)

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)

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)

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)

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)

366.

Fast Ewald Sums for General van der Waals Potentials
Z-M. Chen, T. Cagin, and W. A. Goddard III
J. Comp. Chem. 18, 1365 (1997)

365.

Generalized Generalized Gradient Approximation: An Improved Density-Functional Theory for Accurate Orbital Eigenvalues
X. Hua, X. Chen, and W. A. Goddard III
Phys. Rev. B. 55, 103 (1997)

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

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)

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)

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)

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)

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)

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)

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. Seinfield
J. Phys. Chem. 100, 10967 (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)

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 121, 6419 (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)

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)

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)

351.

Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from Ab Initio Quantum Chemistry
S. Jiang, S. Dagsupta, M. Blanco, R. Frazier, E. S. Yamaguchi, Y. Tang, and W. A. Goddard III
J. Phys. Chem. 100, 15760 (1996)

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, The Minerals, Metals & Materials Society, R. H. Jones and D. R. Baer Editors, pp. 117 (1996)

349.

Thermodynmaic 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)

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)

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)

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)

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)

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)

343.

Atomistic Structure for Self-Assembled Monolayers of Alkanethiols on Au(111) Surfaces
J. J. Gerdy and W. A. Goddard III
J. Am. Chem. Soc. 118, 3233 (1996)

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)

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)

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 (1995) CN 9145

CN - contribution number

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) CN 9043

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) CN 9042

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)

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) CN 9057

335.

Hessian Biased Force Field for Polysilane Polymers
C. B. Musgrave, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. 99, 13321 (1995) CN 9041

334.

Dielectric Properties of Poly(vinylidene fluoride) From Molecular Dynamics Simulations
N. Karasawa and W. A. Goddard III
Macromolecules 28, 6765 (1995) CN 9009

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) CN 9013

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) CN 9008

331.

Catalytic Effects on Heavy Metals on the Growth of Carbon Nanotubes and Nanoparticles
C-H. Kiang, W. A. Goddard III, R. Beyers, J. R. Salem, and D. S. Bethune
J. Phys. Chem. Solids 57, 35 (1995)

330.

Polarization Effects in the AgBr Interactions Potentials
C-H. Kiang and W. A. Goddard III
J. Phys. Chem. 99, 14334 (1995)

329.

Carbon Nanotubes with Single-Layer Walls
C-H. Kiang, W. A. Goddard III, R. Beyers, and D. S. Bethune
Carbon 33, 903 (1995)

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)

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. B 13, 1715 (1995) CN 9044

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)

325.

Building Proteins from $C_{\alpha}$ Coordinates Using the Dihedral Probability Grid Monte Carlo Method
A. M. Mathiowetz and W. A. Goddard III
Protein Sci. 4, 1217 (1995)

324.

Prediction of New Donors for Organic Superconductors
E. Demiralp and W. A. Goddard III
Syn. Metals 72, 297 (1995) CN 9018

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) CN 9021

322.

Design and Synt