Publikationen (6) Publikationen von ALVARO PEREZ BARCIA

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

  3. The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction

    The Journal of chemical physics, Vol. 159, Núm. 8

2022

  1. Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 35, pp. 20624-20637

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