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ORCIDManuel F. Ruiz-López
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2020 – today
- 2022
[j13]Volkan Findik
, Betül Tuba Varinca Gerçik, Öykü Sinek, Safiye Sag Erdem, Manuel F. Ruiz-López:
Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations. J. Chem. Inf. Model. 62(24): 6775-6787 (2022)
2010 – 2019
- 2017
- [j12]Marilia T. C. Martins-Costa, Manuel F. Ruiz-López:
Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. J. Comput. Chem. 38(10): 659-668 (2017) - 2016
- [j11]Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis, Claude Millot:
Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. J. Comput. Chem. 37(23): 2125-2132 (2016)
2000 – 2009
- 2003
- [j10]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. J. Comput. Chem. 24(3): 284-297 (2003) - 2002
- [j9]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. J. Comput. Chem. 23(7): 724-731 (2002) - 2000
- [j8]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. J. Comput. Chem. 21(7): 572-581 (2000)
1990 – 1999
- 1999
- [j7]P. Aplincourt, Manuel F. Ruiz-López, Xavier Assfeld, F. Bohr:
Structure of isolated and solvated peroxyl radicals. J. Comput. Chem. 20(10): 1039-1048 (1999) - [j6]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. J. Comput. Chem. 20(13): 1401-1411 (1999) - 1998
- [j5]G.-S. Li, Bernard Maigret, Daniel Rinaldi, Manuel F. Ruiz-López:
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations. J. Comput. Chem. 19(15): 1675-1688 (1998) - [j4]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. J. Comput. Chem. 19(16): 1826-1833 (1998) - 1996
- [j3]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. J. Comput. Chem. 17(1): 19-29 (1996) - [j2]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. J. Comput. Chem. 17(2): 148-155 (1996) - 1994
- [j1]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. J. Comput. Chem. 15(5): 479-487 (1994)
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