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Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly.
PLoS Comput Biol. 2018 Apr 16;14(4):e1006082. doi: 10.1371/journal.pcbi.1006082. eCollection 2018 Apr.
PLoS Comput Biol. 2018.
PMID: 29659564
Free PMC article.
Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction.
Pascucci B, Otero GS, Belelli PG, Illas F, Branda MM.
Pascucci B, et al. Among authors: belelli pg.
J Mol Model. 2014 Sep;20(9):2448. doi: 10.1007/s00894-014-2448-5. Epub 2014 Sep 11.
J Mol Model. 2014.
PMID: 25208558
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Theoretical Study on the Selective 1,2-Reduction of α,β-Unsaturated Ketones by Hydrogen Transfer Reaction on MgO(100).
Belelli PG, Fuente SA, Ferullo RM.
Belelli PG, et al.
Chemphyschem. 2022 Nov 4;23(21):e202200253. doi: 10.1002/cphc.202200253. Epub 2022 Aug 16.
Chemphyschem. 2022.
PMID: 35687374
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Hydrogenated polycyclic aromatic hydrocarbons (HnPAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model.
Ferullo RM , Zubieta CE , Belelli PG .
Ferullo RM , et al. Among authors: belelli pg.
Phys Chem Chem Phys. 2019 Jun 5;21(22):12012-12020. doi: 10.1039/c9cp02329a.
Phys Chem Chem Phys. 2019.
PMID: 31134985
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