Mostrando 7 resultados de: 7
Filtros aplicados
Subtipo de publicación
Article(7)
Publisher
Journal of Molecular Modeling(2)
Chemosphere(1)
Computational and Theoretical Chemistry(1)
Journal of Physics Condensed Matter(1)
Molecular Simulation(1)
Área temáticas
Química física(5)
Química orgánica(5)
Física(2)
Química inorgánica(2)
Ingeniería y operaciones afines(1)
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:googlescopusA theoretical study of the conformational preference of alkyl-and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers
ArticleAbstract: We report a theoretical study of the structural and electronic properties of the rccc and rctt confoPalabras claves:conformational preference, DFT, Electrostatic potential, Macromolecules, PyrogallolAutores:César H. Zambrano, Dueno E.E., Fernando Javier Torres, Miguel Angel Méndez, Robert A. Cazar, Sebastián ManzanoFuentes:scopusAb initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers
ArticleAbstract: Structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) andPalabras claves:Ab initio, Branched isomers, DFT, PFOSAutores:Blowers P., Fernando Javier Torres, Sierra-Alvarez R., Valeria Ochoa-HerreraFuentes:googlescopusIn search of an efficient complexing agent for oxalates and phosphates: A quantum chemical study
ArticleAbstract: Limiting gastrointestinal oxalate absorption is a promising approach to reduce urinary oxalate excrePalabras claves:complexation, DFT, Nephrology, Oxalates, PhosphatesAutores:Bazin D., Daudon M., David C.E., Fernando Javier Torres, Letavernier E., Pozdzik A., Tielens F., Van de Perre E., Vekeman J., Wissing K.M.Fuentes:googlescopusTheoretical 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