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Article(6)
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Journal of Physical Chemistry A(2)
International Journal of Quantum Chemistry(1)
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A DFT study of hydrogen and methane activation by B(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> and Al(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> frustrated Lewis pairs
ArticleAbstract: This contribution presents a computational study aimed at understanding factors affecting barriers aPalabras claves:Frustrated Lewis pairs, Hydrogen activation, Many body decomposition analysis, Methane activation, Reaction forceAutores:Jose R. Mora, Luis Rincon, Marcos Becerra, Misael Real-Enriquez, Toro-Labbe A., Villegas-Escobar N.Fuentes:scopusNon-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system
ArticleAbstract: Based on the exact solutions for a non-Born-Oppenheimer (nBO) Hooke-Coulomb model for a four-particlPalabras claves:Molecular structure, Non-Born-Oppenheimer, one-particle densityAutores:Eduardo V. Ludeña, Marcos Becerra, Víctor PosliguaFuentes:scopusOn the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems
ArticleAbstract: In this paper, two information-based functions are employed as a real space measure of the Fermi andPalabras claves:Coulomb hole, electron correlation, Electron localisation, Fermi hole, Kullback–Leibler divergenceAutores:Almeida R., Fernando Javier Torres, Fritsch A., Liu S., Luis Rincon, Marcos BecerraFuentes:googlescopusOn the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
ArticleAbstract: The intermolecular association of twelve combinations of six different Lewis acids and Lewis bases (Palabras claves:Classical Lewis adducts, Electronic effects, Frustrated Lewis pairs, Steric effectsAutores:Almeida R., Carlos Espinosa-Gavilanes, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Marcos Becerra, Misael Real-EnriquezFuentes:scopusShannon 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:scopus