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A DFT study of hydrogen and methane activation by B(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> and Al(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> frustrated Lewis pairs
ArticleAbstract: This contribution presents a computational study aimed at understanding factors affecting barriers aPalabras claves:Frustrated Lewis pairs, Hydrogen activation, Many body decomposition analysis, Methane activation, Reaction forceAutores:Jose R. Mora, Luis Rincon, Marcos Becerra, Misael Real-Enriquez, Toro-Labbe A., Villegas-Escobar N.Fuentes:scopusA 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: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:googlescopusComplex Networks Analyses of Antibiofilm Peptides: An Emerging Tool for Next-Generation Antimicrobials’ Discovery
ArticleAbstract: Microbial biofilms cause several environmental and industrial issues, even affecting human health. APalabras claves:antibiofilm peptide, centrality measure, chemical space, Complex network, motif discovery, StarPep toolboxAutores:Agüero-Chapin G., Antunes A., César H. Zambrano, Ernesto Contreras-Torres, Jose R. Mora, Martinez-Rios F.O., Noel Perez, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusComputational 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:scopus