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Molecules(2)
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International Journal of Quantum Chemistry(1)
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A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
ReviewAbstract: Recent advances on the use of the information content of the pair density to understand bonding andPalabras claves:electron localization, Kullback-Leibler divergence, pair density, Reaction forceAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Miguel Angel MéndezFuentes:scopusDehydrochlorination of PCDDs on SWCN-Supported Ni<inf>10</inf> and Ni<inf>13</inf> Clusters, a DFT Study
ArticleAbstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity forPalabras claves:clusters, dehydrochlorination, DFT, dibenzo-p-dioxins, nanotubes, nickelAutores:Arianna Jimbo, César H. Zambrano, Martha Porras, Silvia González PérezFuentes:scopusOn 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:scopusInsights on the aromaticity of imidazolylidene carbenes by means of DFT calculations
ArticleAbstract: The effect of sixteen substituents on the structure of imidazolylidene carbenes was studied using fiPalabras claves:Aromatic fluctuation index, Aromatic stabilization energy, Harmonic oscillator model of aromaticity, Imidazolylidene carbenes, Nuclear independent chemical shift, Singlet-triplet energy gapAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis RinconFuentes:scopusTheoretical description of R–X· · · NH<inf>3</inf> halogen bond complexes: Effect of the R group on the complex stability and sigma-hole electron depletion
ArticleAbstract: In the present work, a number of R–X· · · NH3 (X = Cl, Br, and I) halogen bonded systems were theorePalabras claves:Conditional pair density, Fermi-hole, Halogen bond, Kullback–Leibler divergence, Sigma-holeAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Juan Zurita, Luis Rincon, Vladimir RodríguezFuentes:scopus