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Biochimica et Biophysica Acta - Proteins and Proteomics(1)
International Journal of Molecular Sciences(1)
International Journal of Quantum Chemistry(1)
Journal of Computational Methods in Sciences and Engineering(1)
Journal of Physical Organic Chemistry(1)
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Química orgánica(4)
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Bioquímica(1)
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Density 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:googlescopusNew insight into the chloroacetanilide herbicide degradation mechanism through a nucleophilic attack of hydrogen sulfide
ArticleAbstract: The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides wasPalabras claves:Computational modeling, density functional theory, herbicides, reaction mechanism, Transition stateAutores:Cristian Cervantes, Jose R. Mora, Marquez E.A.Fuentes:scopusNew light on phosphate transfer from triesters
ReviewAbstract: The reactivity of triesters is discussed in the general context of phosphate transfer, as usually stPalabras claves:density functional theory, Hydrolysis, LFER, Phosphate transferAutores:Jose R. Mora, Kirby A.J., Nome F.Fuentes:googlescopusUnderstanding the lack of reactivity of 2,4-dihydroxybenzaldehyde towards the biginelli adduct using density functional theory molecular modeling
ArticleAbstract: The Biginelli reaction is a multicomponent reaction for obtaining dihydropyrimidinthiones quickly, wPalabras claves:density functional theory, Dihydropyrimidinthione derivatives, Intermediaries, Mechanism reaction, One-pot reactionAutores:Ayala-Medrano E.D., Flores-Morales V., García-Elías J., Jose R. Mora, Marquez E.A., Martínez-Fierro M.L.Fuentes:googlescopusPbkp_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:googlescopusThe thermal decomposition of 4-bromobutyric acid in the gas phase: A quantum chemical theory calculation
Conference ObjectAbstract: The gas-phase elimination kinetic of 4-bromobutyric acid to give butyrolactone, and hydrogen bromidePalabras claves:4-bromobutyric acid, density functional theory, elimination kinetic, mechanismAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Tosta M.Fuentes:googlescopusTheoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
ArticleAbstract: In the present work, the pyrolysis reaction mechanism of both furfuryl benzoate and furfuryl acetatePalabras claves:density functional theory, Natural bond orbital, pyrolysis, Reaction force, Transition stateAutores:Carlos Muñoz, César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis RinconFuentes:scopus