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A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
ReviewAbstract: Recent advances on the use of the information content of the pair density to understand bonding andPalabras claves:electron localization, Kullback-Leibler divergence, pair density, Reaction forceAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Miguel Angel MéndezFuentes:scopusDFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride
Conference ObjectAbstract: The mechanisms for the acid-catalyzed gas-phase dehydration of the tertiary alcohols 2-methyl-2-propPalabras claves:DFT calculations, Gas-phase kinetics, mechanism, tertiary alcoholsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez D., Marquez E.A.Fuentes:googlescopusDensity functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase
Conference ObjectAbstract: The mechanisms for the unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phasPalabras claves:1-chloroalkenes, density functional theory, elimination kinetics, G3 and G3MP2 method, mechanismAutores:Berroteran N., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J.Fuentes:googlescopusAb initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase
Conference ObjectAbstract: The mechanism for the gas-phase molecular elimination kinetics of benzaldoxime was examined at MP2/6Palabras claves:Ab initio, Bezaldoxime, DFT calculations, Gas phase elimination, kineticsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. MoraFuentes: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:scopusThe reaction mechanism of the gas-phase thermal decomposition kinetics of neopentyl halides: A DFT study
ArticleAbstract: The kinetics and mechanisms of the gas-phase elimination reactions of neopentyl chloride and neopentPalabras claves:DFT calculations, kinetics, neopentyl halides, Thermal decompositionAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusTheoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
ArticleAbstract: The unimolecular gas-phase elimination kinetics of 2-methoxy-1- chloroethane, 3-methoxy-1-chloropropPalabras claves:2-methoxy-1-chloroethane 3-methoxy-1-chloropropane, 4-methoxyl-1- chloroburane, DFT calculations, Gas-phase elimination, kineticsAutores:Brea O., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopus