Publicacións nas que colabora con ALVARO PEREZ BARCIA (4)

2023

  1. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 882-897

  2. MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

    Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533

2021

  1. Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 36, pp. 20533-20540

  2. Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement

    Journal of Physical Chemistry A, Vol. 125, Núm. 37, pp. 8337-8344