Results: 1-25 | 26-50 | 51-69
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
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