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On the topology of the electron charge density at the bond critical point of the electron-pair bond
ArticleAbstract: Using the classical valence bond description of the electron-pair bond, as a resonance between a covPalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusIdentification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
ArticleAbstract: We discuss the coordination mechanism of Fe III and methyl-a-mannopyranoside in aqueous solution usiPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusIdentification of active sites of biomolecules. 1. Methyl-α- mannopyranoside and Fe<sup>III</sup>
ArticleAbstract: Car-Parrinello molecular dynamics (CPMD) simulations, DFT chemical reactivity index calculations, anPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusIs the Hammett's constant free of steric effects?
ArticleAbstract: In this work, we have explored the validity of the hypotheses on which rest the Hammett's approach tPalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusShannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective
ArticleAbstract: We study the Shannon entropy and the Fisher information in a non-Born-Oppenheimer (nBO) regime, wherPalabras claves:Autores:Eduardo V. Ludeña, Fernando Javier Torres, Liu S., Luis Rincon, Marcos BecerraFuentes:scopusStability of “no-pair ferromagnetic” lithium clusters
ArticleAbstract: High-spin lithium clusters, n+1Lin (n = 2−21), have been systematically studied by using density funPalabras claves:Autores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Liu S., Luis Rincon, Marcos BecerraFuentes:scopusStationary conditions of the electron density along the reaction path: Connection with conceptual DFT and information theory
ArticleAbstract: The Kohn-Sham density functional theory (DFT) formalism has been used to investigate the influence oPalabras claves:Autores:Franco H.J., Gonzalez C.A., Luis Rincon, Squitieri E.Fuentes:googlescopus