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Manuel F. Ruiz-Lopez
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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
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
Multichannel multiple-scattering theory with general potentials
CR Natoli, M Benfatto, C Brouder, MFR López, DL Foulis
Physical Review B 42 (4), 1944, 1990
1891990
Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions
MF Ruiz-López, X Assfeld, JI García, JA Mayoral, L Salvatella
Journal of the American Chemical Society 115 (19), 8780-8787, 1993
1791993
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
Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms
S Catak, G Monard, V Aviyente, MF Ruiz-López
The Journal of Physical Chemistry A 113 (6), 1111-1120, 2009
1352009
The autoignition of cyclopentane and cyclohexane in a shock tube
B Sirjean, F Buda, H Hakka, PA Glaude, R Fournet, V Warth, ...
Proceedings of the Combustion Institute 31 (1), 277-284, 2007
1352007
Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in …
I Tuñón, MTC Martins-Costa, C Millot, MF Ruiz-López
The Journal of chemical physics 106 (9), 3633-3642, 1997
1161997
Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations
B Sirjean, PA Glaude, MF Ruiz-Lopez, R Fournet
The Journal of Physical Chemistry A 110 (46), 12693-12704, 2006
1122006
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
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
The mechanism of formamide hydrolysis in water from ab initio calculations and simulations
L Gorb, A Asensio, I Tuñón, MF Ruiz‐López
Chemistry–A European Journal 11 (22), 6743-6753, 2005
1032005
Atmospheric significance of water clusters and ozone–water complexes
JM Anglada, GJ Hoffman, LV Slipchenko, M M. Costa, MF Ruiz-Lopez, ...
The Journal of Physical Chemistry A 117 (40), 10381-10396, 2013
992013
Solvent effects on molecular geometries and isomerization processes: A study of push-pull ethylenes in solution
RR Pappalardo, E Sanchez Marcos, MF Ruiz-Lopez, D Rinaldi, JL Rivail
Journal of the American Chemical Society 115 (9), 3722-3730, 1993
991993
Electrostatic component of solvation: comparison of SCRF continuum models
C Curutchet, CJ Cramer, DG Truhlar, MF Ruiz‐López, D Rinaldi, ...
Journal of computational chemistry 24 (3), 284-297, 2003
982003
Modeling of peptide hydrolysis by thermolysin. A semiempirical and QM/MM study
S Antonczak, G Monard, MF Ruiz-López, JL Rivail
Journal of the American Chemical Society 120 (34), 8825-8833, 1998
951998
A theoretical study of the XANES spectra of rutile and anatase
MF Ruiz-Lopez, A Munoz-Paez
Journal of Physics: Condensed Matter 3 (45), 8981, 1991
951991
Multielectron excitations in the K-edge x-ray-absorption near-edge spectra of V, Cr, and Mn 3 compounds with tetrahedral coordination
A Bianconi, J Garcia, M Benfatto, A Marcelli, CR Natoli, MF Ruiz-Lopez
Physical Review B 43 (9), 6885, 1991
941991
Experimental and theoretical study of the influence of the solvent on asymmetric diels—alder reactions
C Cativiela, JI Garcia, JA Mayoral, AJ Royo, L Salvatella, X Assfeld, ...
Journal of physical organic chemistry 5 (5), 230-238, 1992
911992
Interconnection of reactive oxygen species chemistry across the interfaces of atmospheric, environmental, and biological processes
JM Anglada, M Martins-Costa, JS Francisco, MF Ruiz-Lopez
Accounts of chemical research 48 (3), 575-583, 2015
902015
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