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Computation of curve-crossing diagrams by approximate valence bond method
ArticleAbstract: Avoided crossing diagram parameters for the radical exchange reaction and the concerted exchange ofPalabras claves:Autores: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:googlescopusA 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:scopusCATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I
Conference ObjectAbstract: A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulationPalabras claves:Catalysis, CATIVIC, Parametric method, Semiempirical, ZeoliteAutores:Añez R., Gonzalez C.A., Luis Rincon, Martorell G., Mendoza C., Ruette F., Sánchez M., Sierraalta A.Fuentes:googlescopusAromaticity in metallacyclobutadienes from the perspective of the valence bond theory
ArticleAbstract: The valence bond method has been implemented for the study of π‐electron systems using a semiempiricPalabras claves:Autores:Luis RinconFuentes:googlescopusMany-body energy decomposition analysis of cooperativity in hydrogen fluoride clusters
ArticleAbstract: This article studies the cooperativity present in hydrogen fluoride clusters, (FH)n, by means of a mPalabras claves:Cooperative effects, Electronic delocalization, Hydrogen bond, Many-body expansion, NonadditivityAutores:Aldea D., Almeida R., Luis RinconFuentes:googlescopusUnveiling the structure-reactivity relationship involved in the reaction mechanism of the HCl-catalyzed alkyl t-butyl ethers thermal decomposition. A computational study
ArticleAbstract: The gas-phase thermal decomposition of a series of alkyl t-butyl ethers catalyzed by hydrogen chloriPalabras claves:ethers decomposition, hydrogen chloride, reaction mechanism, structure-reactivity relationshipAutores:César H. Zambrano, Fernando Javier Torres, Flores-Morales V., Jose R. Mora, Lorena Maribel Meneses-Olmedo, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:scopusStability of finite subspaces in density functional theory: Application to simple atoms
ArticleAbstract: We examine the validity of the first Hohenberg-Kohn theorem, namely, the one-to-one relationship betPalabras claves:finite basis set, first HK theorem, Hilbert space, subspacesAutores:Dick Zambrano Salinas, Eduardo V. Ludeña, Fernando Javier Torres, Luis Rincon, P. Iza, Peter Iza, Y. CarrilloFuentes:googlescopus