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Results: 1-25 | 26-50 | 51-75
Results: 26-50/75
Hydrogen elimination and solid-state reaction in hydrogen-bonded systems under pressure: The case of HBr
Authors: Ikeda, T Sprik, M Terakura, K Parrinello, M
Citation: T. Ikeda et al., Hydrogen elimination and solid-state reaction in hydrogen-bonded systems under pressure: The case of HBr, J PHYS CH B, 104(49), 2000, pp. 11801-11804
Density functional study of O-17 NMR chemical shift and nuclear quadrupolecoupling tensors in oxyheme model complexes
Authors: Kaupp, M Rovira, C Parrinello, M
Citation: M. Kaupp et al., Density functional study of O-17 NMR chemical shift and nuclear quadrupolecoupling tensors in oxyheme model complexes, J PHYS CH B, 104(21), 2000, pp. 5200-5208
A density functional theory study of a silica-supported zirconium monohydride catalyst for depolymerization of polyethylene
Authors: Mortensen, JJ Parrinello, M
Citation: Jj. Mortensen et M. Parrinello, A density functional theory study of a silica-supported zirconium monohydride catalyst for depolymerization of polyethylene, J PHYS CH B, 104(13), 2000, pp. 2901-2907
All-electron ab-initio molecular dynamics
Authors: Krack, M Parrinello, M
Citation: M. Krack et M. Parrinello, All-electron ab-initio molecular dynamics, PHYS CHEM P, 2(10), 2000, pp. 2105-2112
General and efficient algorithms for obtaining maximally localized Wannierfunctions
Authors: Berghold, G Mundy, CJ Romero, AH Hutter, J Parrinello, M
Citation: G. Berghold et al., General and efficient algorithms for obtaining maximally localized Wannierfunctions, PHYS REV B, 61(15), 2000, pp. 10040-10048
Stability and structural properties of the SC16 phase of ZnS under high pressure
Authors: Qteish, A Parrinello, M
Citation: A. Qteish et M. Parrinello, Stability and structural properties of the SC16 phase of ZnS under high pressure, PHYS REV B, 61(10), 2000, pp. 6521-6524
Solvated excess protons in water: quantum effects on the hydration structure
Authors: Marx, D Tuckerman, ME Parrinello, M
Citation: D. Marx et al., Solvated excess protons in water: quantum effects on the hydration structure, J PHYS-COND, 12(8A), 2000, pp. A153-A159
A comparative study of galactose oxidase and active site analogs based on QM/MM Car Parrinello simulations
Authors: Rothlisberger, U Carloni, P Doclo, K Parrinello, M
Citation: U. Rothlisberger et al., A comparative study of galactose oxidase and active site analogs based on QM/MM Car Parrinello simulations, J BIOL I CH, 5(2), 2000, pp. 236-250
Solvation of radical cations in water-reactive or unreactive solvation?
Authors: Mohr, M Marx, D Parrinello, M Zipse, H
Citation: M. Mohr et al., Solvation of radical cations in water-reactive or unreactive solvation?, CHEM-EUR J, 6(21), 2000, pp. 4009-4015
First principles calculations of iron-doped heterofullerenes
Authors: Billas, IML Massobrio, C Boero, M Parrinello, M Branz, W Tast, F Malinowski, N Heinebrodt, M Martin, TP
Citation: Iml. Billas et al., First principles calculations of iron-doped heterofullerenes, COMP MAT SC, 17(2-4), 2000, pp. 191-195
Car-Parrinello simulation of water at supercritical conditions
Authors: Boero, M Terakura, K Ikeshoji, T Liew, CC Parrinello, M
Citation: M. Boero et al., Car-Parrinello simulation of water at supercritical conditions, PROG T PH S, (138), 2000, pp. 259-261
Compton anisotropy from Wannier functions in the case of ice I-h
Authors: Romero, AH Silvestrelli, PL Parrinello, M
Citation: Ah. Romero et al., Compton anisotropy from Wannier functions in the case of ice I-h, PHYS ST S-B, 220(1), 2000, pp. 703-708
The conductivity anomaly in PbF2: a numerical investigation by classical MD and MC simulations
Authors: Zimmer, F Ballone, P Parrinello, M Maier, J
Citation: F. Zimmer et al., The conductivity anomaly in PbF2: a numerical investigation by classical MD and MC simulations, SOL ST ION, 127(3-4), 2000, pp. 277-284
Ab initio simulation of phase transitions and dissociation of H2S at high pressure
Authors: Rousseau, R Boero, M Bernasconi, M Parrinello, M Terakura, K
Citation: R. Rousseau et al., Ab initio simulation of phase transitions and dissociation of H2S at high pressure, PHYS REV L, 85(6), 2000, pp. 1254-1257
Hydrogen bonding and dipole moment of water at supercritical conditions: Afirst-principles molecular dynamics study
Authors: Boero, M Terakura, K Ikeshoji, T Liew, CC Parrinello, M
Citation: M. Boero et al., Hydrogen bonding and dipole moment of water at supercritical conditions: Afirst-principles molecular dynamics study, PHYS REV L, 85(15), 2000, pp. 3245-3248
Ab initio molecular dynamics with a classical pressure reservoir: Simulation of pressure-induced amorphization in a Si35H36 cluster
Authors: Martonak, R Molteni, C Parrinello, M
Citation: R. Martonak et al., Ab initio molecular dynamics with a classical pressure reservoir: Simulation of pressure-induced amorphization in a Si35H36 cluster, PHYS REV L, 84(4), 2000, pp. 682-685
Two-membered silicon rings on the dehydroxylated surface of silica
Authors: Ceresoli, D Bernasconi, M Iarlori, S Parrinello, M Tosatti, E
Citation: D. Ceresoli et al., Two-membered silicon rings on the dehydroxylated surface of silica, PHYS REV L, 84(17), 2000, pp. 3887-3890
Generalized variational density functional perturbation theory
Authors: Putrino, A Sebastiani, D Parrinello, M
Citation: A. Putrino et al., Generalized variational density functional perturbation theory, J CHEM PHYS, 113(17), 2000, pp. 7102-7109
Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI
Authors: Zimmer, F Ballone, P Maier, J Parrinello, M
Citation: F. Zimmer et al., Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI, J CHEM PHYS, 112(14), 2000, pp. 6416-6423
First-principles molecular dynamics simulations of models for the myoglobin active center
Authors: Rovira, C Parrinello, M
Citation: C. Rovira et M. Parrinello, First-principles molecular dynamics simulations of models for the myoglobin active center, INT J QUANT, 80(6), 2000, pp. 1172-1180
Ab initio analysis of proton transfer dynamics in (H2O)(3)H+
Authors: Geissler, PL Dellago, C Chandler, D Hutter, J Parrinello, M
Citation: Pl. Geissler et al., Ab initio analysis of proton transfer dynamics in (H2O)(3)H+, CHEM P LETT, 321(3-4), 2000, pp. 225-230
Harmonic and anharmonic dynamics of Fe-CO and Fe-O-2 in heme models
Authors: Rovira, C Parrinello, M
Citation: C. Rovira et M. Parrinello, Harmonic and anharmonic dynamics of Fe-CO and Fe-O-2 in heme models, BIOPHYS J, 78(1), 2000, pp. 93-100
First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis
Authors: Boero, M Parrinello, M Huffer, S Weiss, H
Citation: M. Boero et al., First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis, J AM CHEM S, 122(3), 2000, pp. 501-509
Microsolvation and chemical reactivity of sodium and water clusters
Authors: Mundy, CJ Hutter, J Parrinello, M
Citation: Cj. Mundy et al., Microsolvation and chemical reactivity of sodium and water clusters, J AM CHEM S, 122(19), 2000, pp. 4837-4838
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
Risultati: 1-25 | 26-50 | 51-75