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Journal of Physical Organic Chemistry(4)
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Química física(16)
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Combined 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 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 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:googlescopusExperimental and theoretical studies of the homogeneous, unimolecular gas-phase elimination kinetics of trimethyl orthovalerate and trimethyl orthochloroacetate
ArticleAbstract: The rates of gas-phase elimination of trimethyl orthovalerate and trimethyl orthochloroacetate havePalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Marquez E.A.Fuentes:googlescopusExperimental and theoretical study of the mechanism for the kinetic of elimination of methyl carbazate in the gas phase
ArticleAbstract: The elimination kinetic of methyl carbazate in the gas phase was determined in a static system overPalabras claves:DFT and ab initio calculations, kinetics, Methyl carbazate, Pyrolysls, Unimolecular eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Herize A., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusNonlinear optical responses of molecular systems with vibronic coupling in fluctuating environments
ArticleAbstract: The topological profiles of the nonlinear optical properties of a two-level molecular system involviPalabras claves:four-wave mixing, Nonlinear optical properties, stochastic, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusReaction mechanism of the gas-phase pyrolysis of N – Acetylthiourea and N, N’–diacetylthiourea: A theoretical study based in density functional theory
ArticleAbstract: In the present study, we propose a reaction mechanism for the decomposition of N -Acetylthiourea andPalabras claves:Independent Gradient Model, non-covalent interactions, Theoretical calculation, Wiberg bond indexAutores:Alvarado Y.J., Córdova-Sintjago T.C., González-Paz L.A., Joan Vera-Villalobos, Jose R. Mora, Loroño G. M.A., Luis Paz J., Marquez E.A., Mendoza I.Fuentes:scopusPbkp_redicting the adsorption of amoxicillin and ibuprofen on chitosan and graphene oxide materials: A density functional theory study
ArticleAbstract: The occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory druPalabras claves:absorption, density functional theory, Emergent pollutants, Natural bond orbital, PharmaceuticalsAutores:Alcázar J.J., Anchique L., José Luis Paz, Jose R. Mora, Marquez E.A., Méndez-López M., Ramos-Hernandez A., Rangel N.Fuentes:googlescopus