| 1 |
Molecular-Dynamics Simulations of Elementary Chemical Processes in Liquid Water Using Combined Density-Functional and Molecular Mechanics Potentials .1. Proton-Transfer in Strongly H-Bonded Complexes
Tunon I, Martinscosta MT, Millot C, Ruizlopez MF
Journal of Chemical Physics, 106(9), 3633, 1997 |
| 2 |
Molecular-Dynamics Simulations of Elementary Chemical Processes in Liquid Water Using Combined Density-Functional and Molecular Mechanics Potentials .2. Charge Separation Processes
Strnad M, Martinscosta MT, Millot C, Tunon I, Ruizlopez MF, Rivail JL
Journal of Chemical Physics, 106(9), 3643, 1997 |
| 3 |
Ab initio study of 4(5)-methylimidazole in aqueous solution
Li GS, RuizLopez MF, Maigret B
Journal of Physical Chemistry A, 101(42), 7885, 1997 |
| 4 |
Ab-Initio Calculations on Neutral and Alkaline Hydrolyzes of Beta-Lactam Antibiotics - A Theoretical-Study Including Solvent Effects
Pitarch J, Ruizlopez MF, Pascualahuir JL, Silla E, Tunon I
Journal of Physical Chemistry B, 101(18), 3581, 1997 |
| 5 |
Synthesis of Beta-Lactams from Fluoroketenes and Imines - Ab-Initio Potential-Energy Surfaces in Gas-Phase and in Solution
Lopez R, Ruizlopez MF, Rinaldi D, Sordo JA, Sordo TL
Journal of Physical Chemistry, 100(25), 10600, 1996 |
| 6 |
Nonequilibrium Solvent Effects on the S(N)2 Reaction Using a Self-Consistent Reaction Field Continuum Model-Based on Multipole Expansions
Ruizlopez MF, Rinaldi D
Journal of Chemical Physics, 103(21), 9249, 1995 |
| 7 |
Hydroxide Ion in Liquid Water - Structure, Energetics, and Proton-Transfer Using a Mixed Discrete-Continuum Ab-Initio Model
Tunon I, Rinaldi D, Ruizlopez MF, Rivail JL
Journal of Physical Chemistry, 99(11), 3798, 1995 |
| 8 |
Symmetry and Cluster-Size Effects in XANES Spectra
Munozpaez A, Ruizlopez MF
Journal of Physical Chemistry, 99(44), 16499, 1995 |
| 9 |
Ab-Initio Analysis of Water-Assisted Reaction-Mechanisms in Amide Hydrolysis
Antonczak S, Ruizlopez MF, Rivail JL
Journal of the American Chemical Society, 116(9), 3912, 1994 |
