Mostrando 10 resultados de: 94
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International Journal of Quantum Chemistry(8)
Journal of Physical Chemistry A(7)
Journal of Chemical Physics(5)
Journal of Computational Methods in Sciences and Engineering(5)
Journal of Molecular Structure: THEOCHEM(5)
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Química física(54)
Química orgánica(36)
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Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction
ArticleAbstract: The thiohydantoin core is used in the synthesis and development of new drugs. Furthermore, the studyPalabras claves:Energy framework, Hirshfeld surface analysis, hydrogen bond patterns, NCI calculations, Powder X-ray diffraction, ThiohydantoinAutores:Brito I., Cárdenas A., Cisterna J., Delgado G.E., Luis E. Seijas, Luis Rincon, Marroquin G., Mora A.J.Fuentes:scopusComparative 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:googlescopusAnalysis of Ecuador's SCOPUS scientific production during the 2001–2020 period by means of standardized citation indicators
ArticleAbstract: An analysis of the scientific production of Ecuador is performed by means of the composite indicatorPalabras claves:composite indicator, ECUADOR, ICSR, science, Technology, and innovationAutores:César H. Zambrano, Fernando Javier Torres, José Luis Paz, Luis Rincon, M. Flores-Sanchez, Vladimir RodríguezFuentes: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:scopus