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Jean-Louis Rivail
Jean-Louis Rivail
Verified email at univ-lorraine.fr
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A quantum chemical approach to dielectric solvent effects in molecular liquids
JL Rivail, D Rinaldi
Chemical Physics 18 (1-2), 233-242, 1976
4371976
Quantum mechanical computations on very large molecular systems: The local self‐consistent field method
V Théry, D Rinaldi, JL Rivail, B Maigret, GG Ferenczy
Journal of computational chemistry 15 (3), 269-282, 1994
4151994
Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
X Assfeld, JL Rivail
Chemical physics letters 263 (1-2), 100-106, 1996
3651996
Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives)
A Perczel, JG Angyan, M Kajtar, W Viviani, JL Rivail, JF Marcoccia, ...
Journal of the American chemical society 113 (16), 6256-6265, 1991
2891991
Ab initio analysis of water-assisted reaction mechanisms in amide hydrolysis
S Antonczak, MF Ruiz-Lopez, JL Rivail
Journal of the American Chemical Society 116 (9), 3912-3921, 1994
2321994
Molecular polarizability and dielectric effect of medium in the liquid phase. Theoretical study of the water molecule and its dimers
D Rinaldi, JL Rivail
Theoretica chimica acta 32, 57-70, 1973
2251973
Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity
D Rinaldi, MF Ruiz‐Lopez, JL Rivail
The Journal of Chemical Physics 78 (2), 834-838, 1983
2241983
Hybrid classical quantum force field for modeling very large molecules
G Monard, M Loos, V Théry, K Baka, JL Rivail
International journal of quantum chemistry 58 (2), 153-159, 1996
2021996
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method
N Ferré, X Assfeld, JL Rivail
Journal of computational chemistry 23 (6), 610-624, 2002
1622002
Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules
D Rinaldi, JL Rivail, N Rguini
Journal of computational chemistry 13 (6), 675-680, 1992
1621992
A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water
I Tuñón, MTC Martins‐Costa, C Millot, MF Ruiz‐López, JL Rivail
Journal of computational chemistry 17 (1), 19-29, 1996
1521996
Éléments de chimie quantique
JL Rivail
Éléments de chimie quantique, 2022
1512022
Liquid-state quantum chemistry: An improved cavity model
V Dillet, D Rinaldi, JL Rivail
The Journal of Physical Chemistry 98 (19), 5034-5039, 1994
1291994
Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties
C Chipot, B Maigret, JL Rivail, HA Scheraga
The Journal of Physical Chemistry 96 (25), 10276-10284, 1992
1141992
Hydroxide ion in liquid water: Structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model
I Tunon, D Rinaldi, MF Ruiz-Lopez, JL Rivail
The Journal of Physical Chemistry 99 (11), 3798-3805, 1995
1111995
Énergie libre d’une distribution de charges électriques séparée d’un milieu diélectrique infini par une cavité ellipsoïdale quelconque, application à l’étude de la solvation …
JL Rivail, B Terryn
Journal de Chimie Physique 79, 1-6, 1982
1091982
NDDO fragment self‐consistent field approximation for large electronic systems
GG Ferenczy, JL Rivail, PR Surján, G Náray‐Szabó
Journal of computational chemistry 13 (7), 830-837, 1992
1081992
Liquid state quantum chemistry: A cavity model
JL Rivail, B Terryn, D Rinaldi, MF Ruiz-Lopez
Journal of Molecular Structure: THEOCHEM 120, 387-400, 1985
1081985
Reaction field factors for a multipole distribution in a cavity surrounded by a continuum
V Dillet, D Rinaldi, JG Ángyán, JL Rivail
Chemical physics letters 202 (1-2), 18-22, 1993
1071993
Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations
A Monari, JL Rivail, X Assfeld
Accounts of chemical research 46 (2), 596-603, 2013
1022013
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