Manuel F. Ruiz-López

13 papers Journal 13

Year	Rank	Type	Title / Venue / Authors
2022	J	`jnl`	Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations. J. Chem. Inf. Model. Volkan Findik, Betül Tuba Varinca Gerçik, Öykü Sinek, Safiye Sag Erdem, Manuel F. Ruiz-López
2017	J	`jnl`	Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. J. Comput. Chem. Marilia T. C. Martins-Costa, Manuel F. Ruiz-López
2016	J	`jnl`	Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. J. Comput. Chem. Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis, Claude Millot
2003	J	`jnl`	Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
2002	J	`jnl`	Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study. J. Comput. Chem. Jérôme Golebiowski, Véronique Lamare, Manuel F. Ruiz-López
2000	J	`jnl`	Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case. J. Comput. Chem. Margarita Isabel Bernal-Uruchurtu, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López
1999	J	`jnl`	Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods. J. Comput. Chem. Jesús Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón, Manuel F. Ruiz-López
1999	J	`jnl`	Structure of isolated and solvated peroxyl radicals. J. Comput. Chem. P. Aplincourt, Manuel F. Ruiz-López, Xavier Assfeld, F. Bohr
1998	J	`jnl`	Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations. J. Comput. Chem. G.-S. Li, Bernard Maigret, Daniel Rinaldi, Manuel F. Ruiz-López
1998	J	`jnl`	Theoretical study of ester enolate-imine condensation route to -lactams. J. Comput. Chem. E. Del Río, Ramón López, María Isabel Menéndez Rodríguez, Tomás Luis Sordo, Manuel F. Ruiz-López
1996	J	`jnl`	A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. J. Comput. Chem. Iñaki Tuñón, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López, Jean-Louis Rivail
1996	J	`jnl`	Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. J. Comput. Chem. Iñaki Tuñón, Manuel F. Ruiz-López, Daniel Rinaldi, Juan Bertrán
1994	J	`jnl`	Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition. J. Comput. Chem. Xavier Assfeld, Manuel F. Ruiz-López, J. Gonzalez, Ramón López, José A. Sordo, Tomás L. Sordo Gonzalo