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scopus(68)
Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
ArticleAbstract: The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bonPalabras claves:enzymatic catalysis, mechanism, Metalloproteases, Proteolysis, Transition stateAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian CuestaFuentes:googlescopusComputation 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: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:googlescopusAn algorithm based on Wang-Landau sampling for finding the global minimum of atomic clusters
ArticleAbstract: In this work we present an algorithm for finding the global minimum of the energy in atomic clustersPalabras claves:Global minimization, Lennard-Jones clusters, Monte Carlo simulations, Wang-Landau algorithmAutores:Luis Rincon, Ruiz J.C.Fuentes:googlescopusAn alternative description of aromaticity in metallabenzenes
ArticleAbstract: Experimental and theoretical studies of metallabenzenes have revealed important differences in theirPalabras claves:Aromaticity, Isolobal Analogies, MetallabenzenesAutores:Contreras R.R., Dávila K.L., Fernando Javier Torres, Fontal B., 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 Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime
ArticleAbstract: The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzPalabras claves:Atoms in molecules, carbon–halogen cleavage, cobaloxime, Reaction force, source functionAutores:Alí-Torres J., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis Rincon, Vladimir RodríguezFuentes:googlescopusA computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusA general justification for hybrid functionals in DFT by means of linear response theory
ArticleAbstract: In the present work, resorting to linear response theory, we examine the plausibility of postulatingPalabras claves:DFT, Görling-Levy PT, hybrid functionals, Kohn-Sham PT, linear response, OEPAutores:Eduardo V. Ludeña, Fernando Javier Torres, Luis RinconFuentes:googlescopus