![Foto de ALVARO](/img/nophoto.png)
ALVARO
PEREZ BARCIA
Alumno/a tese / doutorado
Publicacións (6) Publicacións de ALVARO PEREZ BARCIA
2023
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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
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations
Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533
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The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction
The Journal of chemical physics, Vol. 159, Núm. 8
2022
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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
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Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis
Physical Chemistry Chemical Physics, Vol. 23, Núm. 36, pp. 20533-20540
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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