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Results: 1-25/69
Authors:
Liu, JHY
Brameld, KA
Brant, DA
Goddard, WA
Citation: Jhy. Liu et al., Conformational analysis of aqueous pullulan oligomers: an effective computational approach, POLYMER, 43(2), 2002, pp. 509-516
Authors:
Hwang, S
Blanco, M
Goddard, WA
Citation: S. Hwang et al., Atomistic simulations of corrosion inhibitors adsorbed on calcite surfacesI. Force field parameters for calcite, J PHYS CH B, 105(44), 2001, pp. 10746-10752
Authors:
Hwang, SG
Blanco, M
Demiralp, E
Cagin, T
Goddard, WA
Citation: Sg. Hwang et al., The MS-Q force field for clay minerals: Application to oil production, J PHYS CH B, 105(19), 2001, pp. 4122-4127
Authors:
Witko, M
Knops-Gerrits, PP
Millini, R
Goddard, WA
Citation: M. Witko et al., Special issue - Advanced simulation of materials and catalysts - Preface, J MOL CAT A, 166(1), 2001, pp. 1-2
Authors:
Knops-Gerrits, PP
Jacobs, PA
Fukuoka, A
Ichikawa, M
Faglioni, F
Goddard, WA
Citation: Pp. Knops-gerrits et al., Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes, J MOL CAT A, 166(1), 2001, pp. 3-13
Authors:
Knops-Gerrits, PP
Goddard, WA
Citation: Pp. Knops-gerrits et Wa. Goddard, Methane partial oxidation in iron zeolites: theory versus experiment, J MOL CAT A, 166(1), 2001, pp. 135-145
Authors:
Chakraborty, D
Muller, RP
Dasgupta, S
Goddard, WA
Citation: D. Chakraborty et al., Mechanism for unimolecular decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine) an ab initio study, J PHYS CH A, 105(8), 2001, pp. 1302-1314
Authors:
van Duin, ACT
Dasgupta, S
Lorant, F
Goddard, WA
Citation: Act. Van Duin et al., ReaxFF: A reactive force field for hydrocarbons, J PHYS CH A, 105(41), 2001, pp. 9396-9409
Authors:
Lorant, F
Behar, F
Goddard, WA
Tang, YC
Citation: F. Lorant et al., Ab initio investigation of ethane dissociation using generalized transition state theory, J PHYS CH A, 105(33), 2001, pp. 7896-7904
Authors:
Ihee, H
Kua, J
Goddard, WA
Zewail, AH
Citation: H. Ihee et al., CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments, J PHYS CH A, 105(14), 2001, pp. 3623-3632
Authors:
Jang, YH
Sowers, LC
Cagin, T
Goddard, WA
Citation: Yh. Jang et al., First principles calculation of pK(a) values for 5-substituted uracils, J PHYS CH A, 105(1), 2001, pp. 274-280
Authors:
Goddard, WA
Cagin, T
Blanco, M
Vaidehi, N
Dasgupta, S
Floriano, W
Belmares, M
Kua, J
Zamanakos, G
Kashihara, S
Iotov, M
Gao, GH
Citation: Wa. Goddard et al., Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers, COMP TH POL, 11(5), 2001, pp. 329-343
Authors:
Cagin, T
Wang, GF
Martin, R
Zamanakos, G
Vaidehi, N
Mainz, DT
Goddard, WA
Citation: T. Cagin et al., Multiscale modeling and simulation methods with applications to dendritic polymers, COMP TH POL, 11(5), 2001, pp. 345-356
Authors:
Jang, YH
Goddard, WA
Citation: Yh. Jang et Wa. Goddard, Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations, TOP CATAL, 15(2-4), 2001, pp. 273-289
Authors:
Wang, GF
Strachan, A
Cagin, T
Goddard, WA
Citation: Gf. Wang et al., Molecular dynamics simulations of 1/2 a(111) screw dislocation in Ta, MAT SCI E A, 309, 2001, pp. 133-137
Authors:
Qi, Y
Strachan, A
Cagin, T
Goddard, WA
Citation: Y. Qi et al., Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCCNi, MAT SCI E A, 309, 2001, pp. 156-159
Authors:
Perry, JK
Tahir-Kheli, J
Goddard, WA
Citation: Jk. Perry et al., Antiferromagnetic band structure of La2CuO4: Becke-3-Lee-Yang-Parr calculations - art. no. 144510, PHYS REV B, 6314(14), 2001, pp. 4510
Authors:
Strachan, A
Cagin, T
Goddard, WA
Citation: A. Strachan et al., Reply to "Comment on 'Phase diagram of MgO from density-functional theory and molecular-dynamics simulations' " - art. no. 096102, PHYS REV B, 6309(9), 2001, pp. 6102-6102
Authors:
Strachan, A
Cagin, T
Goddard, WA
Citation: A. Strachan et al., Critical behavior in spallation failure of metals - art. no. 060103, PHYS REV B, 6305(6), 2001, pp. 0103
Authors:
Holt, JK
Swiatek, M
Goodwin, DG
Muller, RP
Goddard, WA
Atwater, HA
Citation: Jk. Holt et al., Gas phase and surface kinetic processes in polycrystalline silicon hot-wire chemical vapor deposition, THIN SOL FI, 395(1-2), 2001, pp. 29-35
Authors:
Wentworth, P
Jones, LH
Wentworth, AD
Zhu, XY
Larsen, NA
Wilson, IA
Xu, X
Goddard, WA
Janda, KD
Eschenmoser, A
Lerner, RA
Citation: P. Wentworth et al., Antibody catalysis of the oxidation of water, SCIENCE, 293(5536), 2001, pp. 1806-1811
Authors:
Kua, J
Lauhon, LJ
Ho, W
Goddard, WA
Citation: J. Kua et al., 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 CHEM PHYS, 115(12), 2001, pp. 5620-5624
Authors:
Qi, Y
Cagin, T
Johnson, WL
Goddard, WA
Citation: Y. Qi et al., Melting and crystallization in Ni nanoclusters: The mesoscale regime, J CHEM PHYS, 115(1), 2001, pp. 385-394
Authors:
Keire, DA
Jang, YH
Li, L
Dasgupta, S
Goddard, WA
Shively, JE
Citation: Da. Keire et al., Chelators for radioimmunotherapy: 1. NMR and ab initio calculation studieson 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclodedecane (DO4Pr) and1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane(DO3A1Pr), INORG CHEM, 40(17), 2001, pp. 4310-4318
Authors:
Arakawa, H
Aresta, M
Armor, JN
Barteau, MA
Beckman, EJ
Bell, AT
Bercaw, E
Creutz, C
Dinjus, E
Dixon, DA
Domen, K
DuBois, DL
Eckert, J
Fujita, E
Gibson, DH
Goddard, WA
Goodman, DW
Keller, J
Kubas, GJ
Kung, HH
Lyons, JE
Manzer, LE
Marks, TJ
Morokuma, K
Nicholas, KM
Periana, R
Que, L
Rostrup-Nielson, J
Sachtler, WMH
Schmidt, LD
Sen, A
Somorjai, GA
Stair, PC
Stults, BR
Tumas, W
Citation: H. Arakawa et al., Catalysis research of relevance to carbon management: Progress, challenges, and opportunities, CHEM REV, 101(4), 2001, pp. 953-996