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Basis set and correlation effects in configuration analysis of reactive systems
ArticleAbstract: A methodology for the configuration analysis of multi-configurational wave-functions of a closed-shePalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusAn analysis of the topology of the electron charge density and the reactant-product electronic structure variation along the intrinsic reaction coordinate
ArticleAbstract: In this work the topology of the electron charge density and the variations in the reactant and prodPalabras claves:ab initio calculations, DFT calculation, Intrinsic reaction coordinate, Ionic S 2 reaction N, Menschutkin reactionAutores:Almeida R., Luis RinconFuentes:googlescopusAn analysis of two local measures of the electronic localization: A comparison with the ELF and the exchange-correlation density results
ArticleAbstract: In this work we have explored the performance of two functions, recently proposed by Ayers [J. Chem.Palabras claves:Autores:Almeida R., Alvarellos J.E., Luis RinconFuentes:googlescopusA numerical calculation of the electronic specific heat for the compound Sr<inf>2</inf>RuO<inf>4</inf> below its superconducting transition temperature
ArticleAbstract: In this work, a numerical study of the superconducting specific heat of the unconventional multibandPalabras claves:Electronic specific heat, Gap structure, Line nodes, Point nodes, Superconducting density of states, Unconventional superconductorsAutores:Almeida R., Contreras P., José Luis Burgos, Ochoa E., Uzcategui D.Fuentes:scopusA topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusExtended Hückel tight-binding approach to electronic excitations
ArticleAbstract: In this work, we propose the application of a self-consistent extended Hückel tight-binding (EHTB) mPalabras claves:Autores:Almeida R., Gonzalez C.A., Hasmy A., Luis RinconFuentes:googlescopusElectron density, exchange-correlation density, and bond characterization from the perspective of the valence-bond theory. I. Two simple analytical cases
ArticleAbstract: In this work, using a valence-bond wave function we obtain analytical expressions for the first- andPalabras claves:Autores:Almeida R., Alvarellos J.E., Luis RinconFuentes:googlescopusOn the activation of σ-bonds by electric fields: A Valence Bond perspective
ArticleAbstract: The activation of non-polar σ-bonds induced by an electric field is studied from the perspective ofPalabras claves:CH activation 4, H activation 2, Molecular electric fields, Valence Bond theoryAutores:Almeida R., Fernando Javier Torres, Jose R. Mora, Luis RinconFuentes:googlescopusOn the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds
ArticleAbstract: In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, heteroPalabras claves:Aromaticity, Density functional calculations, Electron localization function, Nuclear independent chemical shiftAutores:Almeida R., Fernández A., Luis RinconFuentes:googlescopusOn 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:googlescopus