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Homogeneous Reactions of Thiophenes with Transition Metals: A Modeling Approach for Elucidation of the Hydrodesulfurization Mechanism and an Effective Method for the Synthesis of Unusual Organosulfur Compounds
ArticleAbstract: The fragment [(triphos)RhH], generated by thermolysis of (triohos)RhH3(1) in refluxing THF, reacts wPalabras claves:Autores:Bianchini C., Fbkp_rediani P., Herrera V., Jiménez M., Luis Rincon, Meli A., Sánchez-Delgado R.A., Vizza F.Fuentes:googlescopusHydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters
ArticleAbstract: A study was conducted, focusing on the cooperativity in hydrogen fluorine clusters and the role thatPalabras claves:Autores:Almeida R., Diez Y Riega H., García-Aldea D., Luis RinconFuentes:googlescopusExtended Hückel tight-binding calculations of electronic resonances in linear chains of gold atoms and clusters
ArticleAbstract: Electronic excitations in linear chains and icosahedra clusters of gold atoms have been studied usinPalabras claves:Autores:Gonzalez C.A., Luis RinconFuentes:googlescopusFormation of [CH<inf>4</inf>–Fe]<sup>q</sup> (q = −1, 0, +1) Complexes and Oxidative Addition of Methane to Fe<sup>q</sup> Atoms. A Qualitative Molecular Orbital Study
ArticleAbstract: The formation of [CH4-Fe]q complexes and the oxidative addition of methane to iron metal centers FeqPalabras claves:Autores:Luis Rincon, Rodriguez-Arias E.N., Ruette F.Fuentes:scopusA 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:scopusA perturbatively corrected tight-binding method with hybridization: Application to gold nanoparticles
ArticleAbstract: We introduce a non-self-consistent energy correction that is based on the fluctuation of the densityPalabras claves:Autores:Gonzalez C.A., Hasmy A., Luis Rincon, Marquez M.Fuentes:googlescopusBasis 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: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:googlescopusInsights 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:scopusMinimum-energy configurations of metallic clusters obtained by simulated annealing molecular dynamics using an Extended-Hückel Hamiltonian
ArticleAbstract: Semiempirical simulated annealing molecular dynamics method using a fictitious Lagrangian has been dPalabras claves:clusters, molecular dynamics, stability, StructureAutores:Luis RinconFuentes:googlescopus