2003 |
10 | EE | Carles Curutchet,
Christopher J. Cramer,
Donald G. Truhlar,
Manuel F. Ruiz-López,
Daniel Rinaldi,
Modesto Orozco,
F. Javier Luque:
Electrostatic component of solvation: Comparison of SCRF continuum models.
Journal of Computational Chemistry 24(3): 284-297 (2003) |
2002 |
9 | EE | Jérôme Golebiowski,
Véronique Lamare,
Manuel F. Ruiz-López:
Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study.
Journal of Computational Chemistry 23(7): 724-731 (2002) |
2000 |
8 | EE | Margarita Isabel Bernal-Uruchurtu,
Marilia T. C. Martins-Costa,
Claude Millot,
Manuel F. Ruiz-López:
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case.
Journal of Computational Chemistry 21(7): 572-581 (2000) |
1999 |
7 | EE | P. Aplincourt,
Manuel F. Ruiz-López,
Xavier Assfeld,
F. Bohr:
Structure of isolated and solvated peroxyl radicals.
Journal of Computational Chemistry 20(10): 1039-1048 (1999) |
6 | EE | Jesús Pitarch,
Juan-Luis Pascual-Ahuir,
Estanislao Silla,
Iñaki Tuñón,
Manuel F. Ruiz-López:
Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.
Journal of Computational Chemistry 20(13): 1401-1411 (1999) |
1998 |
5 | EE | G.-S. Li,
Bernard Maigret,
Daniel Rinaldi,
Manuel F. Ruiz-López:
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations.
Journal of Computational Chemistry 19(15): 1675-1688 (1998) |
4 | EE | E. Del Río,
Ramón López,
María Isabel Menéndez Rodríguez,
Tomás Luis Sordo,
Manuel F. Ruiz-López:
Theoretical study of ester enolate-imine condensation route to -lactams.
Journal of Computational Chemistry 19(16): 1826-1833 (1998) |
1996 |
3 | EE | Iñaki Tuñón,
Marilia T. C. Martins-Costa,
Claude Millot,
Manuel F. Ruiz-López,
Jean-Louis Rivail:
A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water.
Journal of Computational Chemistry 17(1): 19-29 (1996) |
2 | EE | Iñaki Tuñón,
Manuel F. Ruiz-López,
Daniel Rinaldi,
Juan Bertrán:
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.
Journal of Computational Chemistry 17(2): 148-155 (1996) |
1994 |
1 | | Xavier Assfeld,
Manuel F. Ruiz-López,
J. Gonzalez,
Ramón López,
José A. Sordo,
Tomás L. Sordo Gonzalo:
Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition.
Journal of Computational Chemistry 15(5): 479-487 (1994) |