Mostrando 10 resultados de: 75
Filtros aplicados
Publisher
Journal of Physical Organic Chemistry(8)
Molecular Physics(8)
Journal of Physical Chemistry A(6)
International Journal of Quantum Chemistry(5)
Computational and Theoretical Chemistry(4)
Área temáticas
Química física(48)
Química analítica(34)
Química orgánica(29)
Química inorgánica(18)
Farmacología y terapéutica(8)
Área de conocimiento
Cinética química(25)
Química teórica(25)
Bioquímica(17)
Farmacología(8)
Ingeniería química(7)
Origen
scopus(75)
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:googlescopusComparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
ArticleAbstract: The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bonPalabras claves:enzymatic catalysis, mechanism, Metalloproteases, Proteolysis, Transition stateAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian CuestaFuentes:googlescopusBismuth Oxyhalide-Based Materials (BiOX: X = Cl, Br, I) and Their Application in Photoelectrocatalytic Degradation of Organic Pollutants in Water: A Review
ReviewAbstract: An important target of photoelectrocatalysis (PEC) technology is the development of semiconductor-baPalabras claves:bismuth oxyhalide, Organic pollutants, Photoelectrocatalysis, visible-light, Water treatmentAutores:G. Xavier Castillo-Cabrera, Jose R. Mora, Milton H. Villacís-García, Patricio Javier Espinoza-Montero, Paulina Alulema-PullupaxiFuentes:googlescopusA 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 topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusA valence bond perspective of the reaction force formalism
ArticleAbstract: The reaction force formalism represents a convenient approach to analyze the course of a reaction stPalabras claves:Reaction force, S 2 mechanism N, Valence bond correlation diagrams, Valence bond resonance energyAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Vladimir RodríguezFuentes: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 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:googlescopus