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Chemical bonding to N, P, and As in ylides and their boron analogues
ArticleAbstract: Ab initio (MP2/6-311+G*) and density functional theory (B3LYP/6-311+G*) calculations have been perfoPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Martínez-García H., Melchor S.Fuentes:scopusHydrogen storage in ammonia triborane: Properties and behavior of the chemical bonds
ArticleAbstract: We show in this paper by using quantum chemical methods how added hydrogen to cyclic triborane formsPalabras claves:chemical bonding, ELF, Hydrogen storage, NBO, QTAIM, TriboraneAutores:Ángel Sánchez-González, Sundberg M.R.Fuentes:scopusQuantum mechanical approach to solvent effects on the optical properties of metal nanoparticles and their efficiency as excitation energy transfer acceptors
ArticleAbstract: We present a time-dependent density functional theory (TDDFT) investigation of the solvent effect onPalabras claves:Autores:Ángel Sánchez-González, Corni S., Mennucci B., Muñoz-Losa A., Vukovic S.Fuentes:scopusMechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO<inf>2</inf>Cl<inf>2</inf>(DMF)<inf>2</inf>
ArticleAbstract: A phosphoester bond is a crucial structural block in biological systems, whose occurrence is regulatPalabras claves:Autores:Ángel Sánchez-González, Bandeira N.A.G., Gil A., Lanuza J., Lopez X.Fuentes:scopus