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Results: 1-11 |
Results: 11
Molecular computations using robust hydrocarbon-water potentials for predicting gas hydrate phase equilibria
Authors: Cao, ZT Tester, JW Sparks, KA Trout, BL
Citation: Zt. Cao et al., Molecular computations using robust hydrocarbon-water potentials for predicting gas hydrate phase equilibria, J PHYS CH B, 105(44), 2001, pp. 10950-10960
Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study
Authors: Lin, X Ramer, NJ Rappe, AM Hass, KC Schneider, WF Trout, BL
Citation: X. Lin et al., Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study, J PHYS CH B, 105(32), 2001, pp. 7739-7747
First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface
Authors: Mantz, YA Geiger, FM Molina, LT Trout, BL
Citation: Ya. Mantz et al., First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface, J PHYS CH A, 105(29), 2001, pp. 7037-7046
A method to extract potentials from the temperature dependence of Langmuirconstants for clathrate-hydrates
Authors: Bazant, MZ Trout, BL
Citation: Mz. Bazant et Bl. Trout, A method to extract potentials from the temperature dependence of Langmuirconstants for clathrate-hydrates, PHYSICA A, 300(1-2), 2001, pp. 139-173
Computation of the methane-water potential energy hypersurface via ab initio methods
Authors: Cao, ZT Tester, JW Trout, BL
Citation: Zt. Cao et al., Computation of the methane-water potential energy hypersurface via ab initio methods, J CHEM PHYS, 115(6), 2001, pp. 2550-2559
The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car-Parrinello molecular dynamics
Authors: Mantz, YA Geiger, FM Molina, LT Molina, MJ Trout, BL
Citation: Ya. Mantz et al., The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car-Parrinello molecular dynamics, CHEM P LETT, 348(3-4), 2001, pp. 285-292
Molecular motions of hydrogen bonded CH3CN in the zeolite chabazite: Comparison of first-principles molecular dynamics simulations with results from H-1, H-2, and C-13 NMR
Authors: Trout, BL Suits, BH Gorte, RJ White, D
Citation: Bl. Trout et al., Molecular motions of hydrogen bonded CH3CN in the zeolite chabazite: Comparison of first-principles molecular dynamics simulations with results from H-1, H-2, and C-13 NMR, J PHYS CH B, 104(49), 2000, pp. 11734-11747
First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice
Authors: Mantz, YA Geiger, FM Molina, LT Molina, MJ Trout, BL
Citation: Ya. Mantz et al., First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice, J CHEM PHYS, 113(23), 2000, pp. 10733-10743
Thermochemistry of gas phase CF2 reactions: A density functional theory study
Authors: Lau, KKS Gleason, KK Trout, BL
Citation: Kks. Lau et al., Thermochemistry of gas phase CF2 reactions: A density functional theory study, J CHEM PHYS, 113(10), 2000, pp. 4103-4108
Analysis of the dissociation of H2O in water using first-principles molecular dynamics
Authors: Trout, BL Parrinello, M
Citation: Bl. Trout et M. Parrinello, Analysis of the dissociation of H2O in water using first-principles molecular dynamics, J PHYS CH B, 103(34), 1999, pp. 7340-7345
Configurational properties of water clathrates: Monte Carlo and multidimensional integration versus the Lennard-Jones and Devonshire approximation
Authors: Sparks, KA Tester, JW Cao, ZT Trout, BL
Citation: Ka. Sparks et al., Configurational properties of water clathrates: Monte Carlo and multidimensional integration versus the Lennard-Jones and Devonshire approximation, J PHYS CH B, 103(30), 1999, pp. 6300-6308
Risultati: 1-11 |