Manuel F. Ruiz-López
Orcid: 0000-0002-2784-6319
According to our database1,
Manuel F. Ruiz-López
authored at least 13 papers
between 1994 and 2022.
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Bibliography
2022
Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM: QM Computations.
J. Chem. Inf. Model., 2022
2017
Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.
J. Comput. Chem., 2017
2016
Dipole and quadrupole polarizabilities of the water molecule as a function of geometry.
J. Comput. Chem., 2016
2003
J. Comput. Chem., 2003
2002
Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study.
J. Comput. Chem., 2002
2000
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case.
J. Comput. Chem., 2000
1999
Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.
J. Comput. Chem., 1999
1998
J. Comput. Chem., 1998
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations.
J. Comput. Chem., 1998
1996
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.
J. Comput. Chem., 1996
A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water.
J. Comput. Chem., 1996
1994
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., 1994