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Applied Sciences (Switzerland)(1)
International Journal of Chemical Kinetics(1)
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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: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:googlescopusTheoretical calculations of the multistep reaction mechanism involved in asparagine pyrolysis supported by degree of rate control and thermodynamic control analyses
ArticleAbstract: A computational study on the mechanisms of reaction for the pyrolysis of asparagine is presented. APalabras claves:asparagine, biomass pyrolysis, pyrolysis, reaction mechanismAutores:Alcázar J.J., Cristian Cervantes, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Marquez E.A., Miguel Angel MéndezFuentes: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:googlescopusThermal Decomposition Kinetics of Dicyclopentadiene-1,8-dione: The Reaction Path through Quantum Chemical Calculation
ArticleAbstract: Thermal decomposition kinetics of dicyclopentadiene-1,8-dione 7 implied an intramolecular competitioPalabras claves:Autores:Alcázar J.J., Amaiz L., Cartaya L., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A., Marquez E.A.Fuentes:googlescopus