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A general justification for hybrid functionals in DFT by means of linear response theory
ArticleAbstract: In the present work, resorting to linear response theory, we examine the plausibility of postulatingPalabras claves:DFT, Görling-Levy PT, hybrid functionals, Kohn-Sham PT, linear response, OEPAutores:Eduardo V. Ludeña, Fernando Javier Torres, Luis RinconFuentes:googlescopusOn the chlorine role in the structure of GLSC glasses
ArticleAbstract: Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. IPalabras claves:DFT, GLS, GLSC, Vibrational spectroscopy, XASAutores:Almeida R., Grisolía M., Luis RinconFuentes:googlescopusOn the electron density localization in HF cyclic clusters
ArticleAbstract: In this work we study the electron density localization/delocalization in HF clusters. In order to dPalabras claves:Cooperative effects, DFT, HF clusters, Hydrogen bondAutores:Almeida R., Luis E. Seijas, Luis Rincon, Lunar A.Fuentes:scopusTheoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
ArticleAbstract: In the present work, C–F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICblPalabras claves:Cob[I]alamin, DFT, Halocarbons, Reductive dehalogenationAutores:Cortés-Arriagada D., Fernando Javier Torres, Jose R. Mora, Luis Rincon, Mereau R., Toro-Labbe A.Fuentes:googlescopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopusTheoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime
ArticleAbstract: Theoretical calculations focusing on the cleavage of the C–X bond in methyl halides (CH3X; X = Cl, BPalabras claves:Cobalt complexes, DFT, Organohalides, Reductive dehalogenationAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Julio E. Terán, Luis RinconFuentes:scopus