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The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction.
J Chem Phys. 2023 Aug 28;159(8):084302. doi: 10.1063/5.0159509.
J Chem Phys. 2023.
PMID: 37615393
Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.
Pérez-Barcia Á, Cárdenas G, Nogueira JJ, Mandado M.
Pérez-Barcia Á, et al.
J Chem Inf Model. 2023 Feb 13;63(3):882-897. doi: 10.1021/acs.jcim.2c01184. Epub 2023 Jan 20.
J Chem Inf Model. 2023.
PMID: 36661314
Free PMC article.
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.
Cárdenas G, Lucia-Tamudo J, Mateo-delaFuente H, Palmisano VF, Anguita-Ortiz N, Ruano L, Pérez-Barcia Á, Díaz-Tendero S, Mandado M, Nogueira JJ.
Cárdenas G, et al. Among authors: perez barcia a.
J Comput Chem. 2023 Feb 5;44(4):516-533. doi: 10.1002/jcc.27018. Epub 2022 Dec 12.
J Comput Chem. 2023.
PMID: 36507763
Free PMC article.
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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?
Pérez-Barcia Á, Montero-Campillo MM, Lamsabhi AM, Salpin JY, Yáñez M.
Pérez-Barcia Á, et al.
Phys Chem Chem Phys. 2022 Sep 14;24(35):20624-20637. doi: 10.1039/d2cp02459d.
Phys Chem Chem Phys. 2022.
PMID: 36043513
Review.
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Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement.
Pérez-Barcia Á, Peña-Gallego Á, Mandado M.
Pérez-Barcia Á, et al.
J Phys Chem A. 2021 Sep 23;125(37):8337-8344. doi: 10.1021/acs.jpca.1c06620. Epub 2021 Sep 11.
J Phys Chem A. 2021.
PMID: 34510896
Free PMC article.
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Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis.
Cárdenas G, Pérez-Barcia Á, Mandado M, Nogueira JJ.
Cárdenas G, et al. Among authors: perez barcia a.
Phys Chem Chem Phys. 2021 Sep 22;23(36):20533-20540. doi: 10.1039/d1cp03382d.
Phys Chem Chem Phys. 2021.
PMID: 34505588
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