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Results: 1-16 |
Results: 16
Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared
Authors: Vuilleumier, R Sprik, M
Citation: R. Vuilleumier et M. Sprik, Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared, J CHEM PHYS, 115(8), 2001, pp. 3454-3468
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
Key steps of the cis-platin-DNA interaction: Density functional theory-based molecular dynamics simulations
Authors: Carloni, P Sprik, M Andreoni, W
Citation: P. Carloni et al., Key steps of the cis-platin-DNA interaction: Density functional theory-based molecular dynamics simulations, J PHYS CH B, 104(4), 2000, pp. 823-835
Ab initio molecular dynamics simulation of liquids and solutions
Authors: Sprik, M
Citation: M. Sprik, Ab initio molecular dynamics simulation of liquids and solutions, J PHYS-COND, 12(8A), 2000, pp. A161-A163
Pattern formation in a self-assembled soap monolayer on the surface of water: A computer simulation study
Authors: Shelley, MY Sprik, M Shelley, JC
Citation: My. Shelley et al., Pattern formation in a self-assembled soap monolayer on the surface of water: A computer simulation study, LANGMUIR, 16(2), 2000, pp. 626-630
Computation of the pK of liquid water using coordination constraints
Authors: Sprik, M
Citation: M. Sprik, Computation of the pK of liquid water using coordination constraints, CHEM PHYS, 258(2-3), 2000, pp. 139-150
Computation of electronic chemical potentials using free energy density functionals
Authors: Vuilleumier, R Sprik, M Alavi, A
Citation: R. Vuilleumier et al., Computation of electronic chemical potentials using free energy density functionals, J MOL ST-TH, 506, 2000, pp. 343-353
New generalized gradient approximation functionals
Authors: Boese, AD Doltsinis, NL Handy, NC Sprik, M
Citation: Ad. Boese et al., New generalized gradient approximation functionals, J CHEM PHYS, 112(4), 2000, pp. 1670-1678
Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation
Authors: Kutter, S Hansen, JP Sprik, M Boek, E
Citation: S. Kutter et al., Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation, J CHEM PHYS, 112(1), 2000, pp. 311-322
Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods
Authors: Doltsinis, NL Sprik, M
Citation: Nl. Doltsinis et M. Sprik, Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods, CHEM P LETT, 330(5-6), 2000, pp. 563-569
Pressure-induced structural changes of HBr
Authors: Ikeda, T Sprik, M Terakura, K Parrinello, M
Citation: T. Ikeda et al., Pressure-induced structural changes of HBr, PHYSICA B, 265(1-4), 1999, pp. 101-104
Conformational and orientational order and disorder in solid polytetrafluoroethylene
Authors: Sprik, M Rothlisberger, U Klein, ML
Citation: M. Sprik et al., Conformational and orientational order and disorder in solid polytetrafluoroethylene, MOLEC PHYS, 97(3), 1999, pp. 355-373
Pressure-induced structural and chemical changes of solid HBr
Authors: Ikeda, T Sprik, M Terakura, K Parrinello, M
Citation: T. Ikeda et al., Pressure-induced structural and chemical changes of solid HBr, J CHEM PHYS, 111(4), 1999, pp. 1595-1607
General discussion
Authors: Child, MS Darling, GR Kroes, GJ Truhlar, DG Light, JC McCormack, DA Tozer, DJ Clary, DC Bird, DM Zhang, JZH Holloway, S Taylor, PR Persson, M Jackson, BE Anderson, JB Bowman, JM Thompson, DL Hynes, JT Basilevsky, MV Chandler, D Sprik, M Morokuma, K Bolhuis, PG Al-Halabi, AS Hammer, B Davidson, ER Tully, JC Martinez, TJ Hillier, IH Meier, RJ Schulten, KJ Kuppermann, A
Citation: Ms. Child et al., General discussion, FARADAY DIS, (110), 1998, pp. 347-378
Coordination numbers as reaction coordinates in constrained molecular dynamics
Authors: Sprik, M
Citation: M. Sprik, Coordination numbers as reaction coordinates in constrained molecular dynamics, FARADAY DIS, (110), 1998, pp. 437-445
General discussion
Authors: Truhlar, DG Jorgensen, WL Nguyen, MT Anderson, JB Chandler, D Hammes-Schiffer, S Bolhuis, PG Hillier, IH Dellago, C Connor, JNL Basilevsky, MV Tully, JC Bowman, JM Goldfield, EM Katz, G Martinez, TJ Jakubetz, W Schranz, HW Schulten, KJ Sprik, M Schatz, GC Hynes, JT Williams, IH Taylor, PR Verma, CS Lagana, A Morokuma, K Trindle, C Schaefer, HF Burton, NA Blancafort, L
Citation: Dg. Truhlar et al., General discussion, FARADAY DIS, (110), 1998, pp. 477-520
Risultati: 1-16 |