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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:googlescopusA new insight on the gas phase retro-Diels-Alder reaction of bicyclic compounds: Density functional theory calculations
ArticleAbstract: The mechanisms of the gas-phase thermal decomposition of bicyclo[2.2.1]heptadiene and 3,7,7-trimethyPalabras claves:3,7,7-trimethylbicyclo[2.2.1]hept-2-ene, Bicyclo[2.2.1]heptadiene, Gas-phase elimination, kinetics, Theoretical calculationsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J.Fuentes:googlescopusHomogeneous catalysis on the gas-phase dehydration reaction of tertiary alcohols by hydrogen bromide. Density functional theory calculation
Conference ObjectAbstract: The gas-phase thermal dehydration mechanism of tert-butanol, 2-methyl-2-butanol, 2-methyl-2-pentanolPalabras claves:2-methyl-2-butanol, 2-methyl-2-pentanol and 2,3-dimethyl-2-butanol, DFT calculations, Gas-phase thermal decomposition, HBr catalysis, tert-butanolAutores:Brusco Y., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A., Rosas F.Fuentes:googlescopusUnderstanding the role of Zn<sup>2+</sup> in the hydrolysis of glycylserine: a mechanistic study by using density functional theory
ArticleAbstract: The hydrolysis mechanism of glycylserine in the presence of Zn2+ was theoretically studied by meansPalabras claves:Glycylserine, Hydrolysis, peptide bond, Transition stateAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Nuñez O.Fuentes:googlescopusQuantitative structure–property relationship analysis of the spectrochemical series by employing electronic descriptors from DFT calculations
ArticleAbstract: Correlations among Shimura’s parameter (dCo) from spectrochemical series for 34 ligands and electronPalabras claves:ligand field splitting, metal complexes, QSPR, quantum molecular descriptors, Spectroscopic seriesAutores:Jose R. Mora, MacHado R.A., Oliveros R D.A.Fuentes:googlescopusThe mechanism of the gas-phase elimination kinetics of the β,γ-unsaturated aldehyde 2,2–dimethyl-3-butenal: a theoretical study
ArticleAbstract: The study on the mechanism of the gas-phase elimination or thermal decomposition kinetics of 2, 2-diPalabras claves:2,2-dimethyl-3-butenal, Elimination, Kinetic, mechanism, Theoretical calculationAutores:Cartaya L., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A., Marquez E.A., Rodriguez A.Fuentes:googlescopusTheoretical study of the mechanism of 2,5-diketopiperazine formation during pyrolysis of proline
ArticleAbstract: In biomass pyrolysis reactions, the wide range of products obtained (some of them environmentally haPalabras claves:proline, pyrolysis, Reaction force, transition state, 2,5-diketopiperazineAutores:Cristian Cervantes, Jose R. Mora, Luis Rincon, Vladimir RodríguezFuentes:googlescopusTheoretical study on the mechanism of the gas-phase elimination kinetics of alkyl chloroformates
ArticleAbstract: The theoretical calculations on the mechanism of the homogeneous and unimolecular gas-phase eliminatPalabras claves:Ethyl chloroformate, Gas-phase elimination, isopropyl chloroformate, sec-butyl chloroformate, Theoretical calculationsAutores:Alcázar J.J., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Marquez E.A.Fuentes:googlescopus