Mostrando 10 resultados de: 67
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Journal of Physical Organic Chemistry(13)
Molecular Physics(7)
Computational and Theoretical Chemistry(6)
Journal of Physical Chemistry A(6)
International Journal of Chemical Kinetics(5)
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Química analítica(40)
Química inorgánica(24)
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Classical QSAR and docking simulation of 4-pyridone derivatives for their antimalarial activity
ArticleAbstract: In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at DensPalabras claves:Computational study, DFT, Molecular descriptors, Nitrogen compoundsAutores:Alcázar J.J., Flores-Sumoza M., Jose R. Mora, Lezama J., Marquez E.A., Puello-Polo E.Fuentes:googlescopusCombined experimental and theoretical studies of the elimination kinetic of 2-methoxytetrahydropyran in the gas phase
ArticleAbstract: The products formed in 2-methoxytetrahydropyran elimination reaction in the gas phase are 3, 4-dihydPalabras claves:2-methoxytetrahydropyran, DFT calculations, Gas-phase elimination, kineticsAutores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Marquez E.A., Rosas F.Fuentes:googlescopusComputational Molecular Modeling of Pin1 Inhibition Activity of Quinazoline, Benzophenone, and Pyrimidine Derivatives
ArticleAbstract: Pin1 (peptidyl-prolyl cis-trans isomerase NIMA-interacting 1) is directly involved in cancer cell-cyPalabras claves:Autores:Jose R. Mora, Marquez E.A., Nicolás CabreraFuentes:scopusComputational molecular modelling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors
ArticleAbstract: In the present work, a molecular modelling has been performed on a total of 17 cinnamic acids, derivPalabras claves:3D-QSAR, Computational Modelling, DFT, Multi-linear algebraic maps, α-Glucosidases inhibitionAutores:Jose R. Mora, Luis Calle, Marquez E.A.Fuentes: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:scopusA computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes: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:googlescopusA valence bond study of the activation of methyl halides bonds by electric fields
ArticleAbstract: In the present work, the activation of methyl halides bonds under experience of an external electricPalabras claves:alkyl-halides, external electric fields, Valence bond, σ -bond activationAutores:Fernando Javier Torres, Gerardo Armijos-Capa, Jose R. Mora, Luis Rincon, Paúl Pozo-Guerrón, Vladimir RodríguezFuentes:googlescopusDFT calculations of triethyl and trimethyl orthoacetate elimination kinetics in the gas phase
ArticleAbstract: The reaction paths for the gas-phase molecular elimination of triethyl and trimethyl orthoesters werPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, 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:googlescopus