Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition. - Xavier Assfeld; Manuel F. Ruiz-López; J. Gonzalez; Ramón López; José A. Sordo; Tomás L. Sordo Gonzalo (J. Comput. Chem., 1994)

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. - Iñaki Tuñón; Marilia T. C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López; Jean-Louis Rivail (J. Comput. Chem., 1996)

Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. - Iñaki Tuñón; Manuel F. Ruiz-López; Daniel Rinaldi; Juan Bertrán (J. Comput. Chem., 1996)

Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations. - G.-S. Li; Bernard Maigret; Daniel Rinaldi; Manuel F. Ruiz-López (J. Comput. Chem., 1998)

Theoretical study of ester enolate-imine condensation route to -lactams. - E. Del Río; Ramón López; María Isabel Menéndez Rodríguez; Tomás Luis Sordo; Manuel F. Ruiz-López (J. Comput. Chem., 1998)

Structure of isolated and solvated peroxyl radicals. - P. Aplincourt; Manuel F. Ruiz-López; Xavier Assfeld; F. Bohr (J. Comput. Chem., 1999)

Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods. - Jesús Pitarch; Juan-Luis Pascual-Ahuir; Estanislao Silla; Iñaki Tuñón; Manuel F. Ruiz-López (J. Comput. Chem., 1999)

Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case. - Margarita Isabel Bernal-Uruchurtu; Marilia T. C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López (J. Comput. Chem., 2000)

Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study. - Jérôme Golebiowski; Véronique Lamare; Manuel F. Ruiz-López (J. Comput. Chem., 2002)

Electrostatic component of solvation: Comparison of SCRF continuum models. - Carles Curutchet; Christopher J. Cramer; Donald G. Truhlar; Manuel F. Ruiz-López; Daniel Rinaldi; Modesto Orozco; F. Javier Luque (J. Comput. Chem., 2003)

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. - Oleksandr Loboda; Francesca Ingrosso; Manuel F. Ruiz-López; Heribert Reis; Claude Millot (J. Comput. Chem., 2016)

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. - Marilia T. C. Martins-Costa; Manuel F. Ruiz-López (J. Comput. Chem., 2017)

Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations. - Volkan Findik; Betül Tuba Varinca Gerçik; Öykü Sinek; Safiye Sag Erdem; Manuel F. Ruiz-López (J. Chem. Inf. Model., 2022)