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A computational study of bulk porous two-dimensional polymers related to graphyne
ArticleAbstract: Over the last twelve years there has been an explosion in the area of reticular chemistry with severPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Torneiro M.Fuentes:scopusChemical 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:scopusN, P, and As ylides and aza- and arsa-wittig reactions from topological analyses of electron density
ArticleAbstract: The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formulPalabras claves:Autores:Andrés J., Ángel Sánchez-González, Dobado J.A., Melchor S., Silvi B.Fuentes:scopusSurface-enhanced fluorescence within a metal nanoparticle array: The role of solvent and plasmon couplings
ArticleAbstract: Plasmon resonances of metal nanoparticles arranged in arrays are known to be coupled, yielding opticPalabras claves:Autores:Ángel Sánchez-González, Corni S., Mennucci B.Fuentes:scopusThe role of weak interactions in lignin polymerization
ArticleAbstract: Lignin is the most abundant natural polymer composed by aromatic moieties. Its chemical compositionPalabras claves:density functional theory, Lignin polymerization, Monolignols, QTAIMAutores:á. Sanchez González, Ángel Sánchez-González, Dobado J.A., Martín-Martínez F.J.Fuentes:rraaescopus