Publikationen in Zusammenarbeit mit Forschern von University of Lorraine (7)

2019

  1. Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 21, pp. 6750-6754

2018

  1. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: Intrinsic photostability of DNA

    Chemical Science, Vol. 9, Núm. 41, pp. 7902-7911

1999

  1. Modeling β-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods

    Journal of Computational Chemistry, Vol. 20, Núm. 13, pp. 1401-1411

1996

  1. A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water

    Journal of Computational Chemistry, Vol. 17, Núm. 1, pp. 19-29

  2. Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution

    Journal of Computational Chemistry, Vol. 17, Núm. 2, pp. 148-155

1995

  1. Coupled density functional/molecular mechanics Monte Carlo simulations of ions in water. The bromide ion

    Chemical Physics Letters, Vol. 241, Núm. 4, pp. 450-456

  2. Hydroxide ion in liquid water: Structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model

    Journal of Physical Chemistry, Vol. 99, Núm. 11, pp. 3798-3805