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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: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:scopusUnravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands
ArticleAbstract: We have used near linear-scaling density functional theory (LS-DFT) methods including dispersion, foPalabras claves:Autores:Ángel Sánchez-González, Gil A., Lopez X., Ortiz De Luzuriaga I., Synoradzki W.Fuentes:scopus