Mostrando 10 resultados de: 14
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Journal of Physical Organic Chemistry(5)
Computational and Theoretical Chemistry(2)
International Journal of Quantum Chemistry(2)
Journal of Computational Methods in Sciences and Engineering(2)
Molecular Physics(2)
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Química física(11)
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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:googlescopusDFT and ab-initio study on the mechanism of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-methylbut-1-ene and their isomerization
Conference ObjectAbstract: The mechanisms of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-mePalabras claves:1-chloro-3-methylbut-2-ene, 3-chloro-3-methylbut-1-ene, ab initio and DFT theory, Gas-phase elimination, kinetics, mechanismAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusDFT 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:googlescopusGas‐phase elimination kinetics of selected aliphatic α,β‐unsaturated aldehydes catalyzed by hydrogen chloride
ArticleAbstract: The gas‐phase elimination of 2‐methyl‐2‐propenal catalyzed by HCl yields propene and CO gas, while EPalabras claves:2‐methyl‐2‐propenal, E‐2‐pentenal, gas‐phase elimination, kinetics, mechanismAutores:Chuchania G., Jose R. Mora, Julio L.L., Maldonado A.Fuentes:googlescopusHomogeneous and unimolecular gas-phase thermal decomposition kinetics of methyl benzoylformate: Experimental and theoretical study
ArticleAbstract: The kinetics of the gas-phase thermal decomposition of the α-ketoester methyl benzoylformate was carPalabras claves:DFT calculations, Gas-phase thermal decomposition, Kinetic, mechanism, Methyl benzoylformateAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A., Monascal Y.Fuentes:googlescopusJoint theoretical and experimental study of the gas-phase elimination kinetics of tert-butyl ester of carbamic, N,N-dimethylcarbamic, N-hydroxycarbamic acids and 1-(tert-butoxycarbonyl)-imidazole
ArticleAbstract: The gas-phase elimination kinetics of the title compounds were carried out in a static reaction systPalabras claves:B3LYP/6-31G(d), B3LYP/6-31G(d,p) calculations, Gas-phase elimination, kinetics, mechanism, MP2/6-31G, Tert-butyl carbamatesAutores:Barroso J., Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Herize A., Jose R. Mora, Tosta M.Fuentes:scopusKinetics and mechanisms of gas-phase elimination of 2,2-diethoxyethyl amine and 2,2-diethoxy-N,n-diethylethanamine
ArticleAbstract: The gas-phase elimination kinetics of 2,2-diethoxyethyl amine and 2,2-diethoxy-N,N-diethylethanaminePalabras claves:2,2-diethoxy-N,N-diethylethanamine, 2,2-diethoxyethyl amine, Gas-phase elimination, kinetics, mechanismAutores:Chuchania G., Dominguez R.M., Herize A., Jose R. Mora, Tosta M.Fuentes:scopusQuantum chemical calculations of the homogeneous, unimolecular, gas-phase elimination kinetics of primary alkyl acetates and (dimethylamino)alkyl acetates: Neighboring group participation in 4-(dimethylamino)-1-butyl acetate
ArticleAbstract: The kinetics and mechanisms of the gas-phase elimination reaction of several alkyl and (dimethylaminPalabras claves:(Dimethylamino)alkyl acetates, Alkyl acetates, Gas-phase kinetics, mechanism, MP2 and DFT calculationsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Tosta M.Fuentes:googlescopusQuantum chemical theory calculations on the mechanism of the homogeneous, unimolecular gas-phase elimination kinetics of selected diazirines
ArticleAbstract: Theoretical calculations on the gas-phase thermal decomposition of dimethyldiazirine, diethyldiaziriPalabras claves:Diethyldiazirine, Difluorodiazirine, Dimethyldiazirine, Gas-phase decomposition, mechanism, Theoretical calculationAutores:Avendaño M., Chuchania G., Córdova-Sintjago T.C., Jose R. MoraFuentes:googlescopus