Mostrando 10 resultados de: 46
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International Journal of Quantum Chemistry(4)
Journal of Physical Organic Chemistry(4)
Computational and Theoretical Chemistry(3)
Molecules(3)
International Journal of Chemical Kinetics(2)
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Química física(27)
Química analítica(19)
Química orgánica(15)
Farmacología y terapéutica(9)
Química inorgánica(9)
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 kinetic model for the equilibrium dynamics of absorption and scattering processes in four-wave mixing spectroscopy
ArticleAbstract: We construct a kinetic model, analogous to a simple chemical reaction, to describe the spatial propaPalabras claves:Autores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Mujica V.Fuentes:scopusDFT 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 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:googlescopusAbsorptive and dispersive responses in a two-level molecule with vibronic coupling: Permanent dipole moments effects
ArticleAbstract: Profiles of the nonlinear optical properties of a two-level system interacting with a thermal reservPalabras claves:Four wave mixing, Intramolecular coupling, Nonlinear optical properties, Permanent dipole momentsAutores:Alvarado Y.J., Garrido Schaeffer A., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusElectroPbkp_redictor: An Application to Pbkp_redict Mayr’s Electrophilicity E through Implementation of an Ensemble Model Based on Machine Learning Algorithms
ArticleAbstract: Electrophilicity (E) is one of the most important parameters to understand the reactivity of an orgaPalabras claves:Autores:José Luis Paz, Jose R. Mora, López R.A., Marquez E.A., Martín L. Moreno, Martín Moreno, Sebastian CuestaFuentes:googlescopus