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Haptotropic rearrangements in heterocycles-ML(n) complexes. I. [Thiophene-Rh(PH<inf>3</inf>)<inf>3</inf>]<sup>+</sup>
Conference ObjectAbstract: A theoretical analysis of the haptotropic rearrangements involving thiophene and [Rh(PH3)3]+ is presPalabras claves:ab initio calculations, DFT calculations, Haptotropic rearrangements, Thiophene coordinationAutores:Almeida R., Diez Y Riega H., Luis RinconFuentes:scopusHomogeneous 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: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:googlescopusEnergetic and molecular structural properties of small gold clusters
Conference ObjectAbstract: A systematic study of the structural and energetic properties of gold clusters, ranging from monomerPalabras claves:density functional theory, Electron Core potential, Gold clusters, structural propertiesAutores:Almeida R., Luis Rincon, Sierralta N.Fuentes:googlescopusExploring the Non-Covalent Bonding in Water Clusters
ArticleAbstract: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve differentPalabras claves:Hydrogen bonds, non-covalent interactions, QTAIM, source functionAutores:Alí-Torres J., Almeida R., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis RinconFuentes: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: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:googlescopusEvaluation of titanium dioxide and cerium oxide as anodes for the electrooxidation of toluene: A theoretical approach of the electrode process
ArticleAbstract: Cerium oxide and titanium dioxide were prepared by thermal decomposition of the precursor salts andPalabras claves:Cerium oxide, Electrooxidation, Theoretical modeling, titanium dioxide, Toluene, YAeHMOPAutores:D'Elia L.F., Luis Rincon, Ortíz R.Fuentes: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:scopus