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International Journal of Quantum Chemistry(2)
Chemical Physics Letters(1)
Computational and Theoretical Chemistry(1)
Journal of Molecular Structure(1)
Journal of Molecular Structure: THEOCHEM(1)
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Química física(7)
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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:scopusAn 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 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:googlescopusOn the charge carrier localization in zigzag carbon nanotube junctions
ArticleAbstract: In this work, we propose a novel photovoltaic device constructed from the junction of two carbon nanPalabras claves:Autores:Almeida R., Gonzalez C.A., Luis RinconFuentes:googlescopusOn the chlorine role in the structure of GLSC glasses
ArticleAbstract: Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. IPalabras claves:DFT, GLS, GLSC, Vibrational spectroscopy, XASAutores:Almeida R., Grisolía M., Luis RinconFuentes:googlescopusOn the formation of suspended noble-metal monatomic chains
ArticleAbstract: We present a tight-binding molecular-dynamics investigation of the geometrical and the electronic stPalabras claves:Autores:Gonzalez C.A., Hasmy A., Hernández-Bravo R., Luis Rincon, Marquez M., Mujica V.Fuentes: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:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopusTheoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
ArticleAbstract: In the present work, the pyrolysis reaction mechanism of both furfuryl benzoate and furfuryl acetatePalabras claves:density functional theory, Natural bond orbital, pyrolysis, Reaction force, Transition stateAutores:Carlos Muñoz, César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis RinconFuentes:scopusTight Binding Methods for Metallic Systems
Book PartAbstract: The atomistic description of metal systems, which is the central topic of this book, is only possiblPalabras claves:Autores:Allison T.C., Gonzalez C.A., Luis RinconFuentes:scopus