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DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride
Conference ObjectAbstract: The mechanisms for the acid-catalyzed gas-phase dehydration of the tertiary alcohols 2-methyl-2-propPalabras claves:DFT calculations, Gas-phase kinetics, mechanism, tertiary alcoholsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez D., Marquez E.A.Fuentes:googlescopusA 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:scopusComparative study of SARS-CoV-2 infection in different cell types: Biophysical-computational approach to the role of potential receptors
ArticleAbstract: Cellular susceptibility to SARS-CoV-2 infection in the respiratory tract has been associated with thPalabras claves:Cell lines, Cell susceptibility, docking, Macromolecular crowding, Viral spikeAutores:Alvarado M.J., Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A.Fuentes:googlescopusComparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach
ArticleAbstract: The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of homologs calledPalabras claves:Avermectin, COVID-19, Ivermectin, molecular docking, Molecular dynamic, SARS-CoV-2Autores:Alvarado Y.J., Fernández-Materán F.V., González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A.Fuentes:googlescopusAb initio calculations of the gas-phase elimination kinetics of ethyl oxamate, ethyl oxanilate, and ethyl N,N-dimethyl oxamate
Conference ObjectAbstract: Theoretical studies of the gas-phase elimination kinetics of title compounds were performed by usingPalabras claves:"ab initio" calculations, Ethyl N,N-dimethyl oxamate, Ethyl oxamate, Ethyl oxanilate, kinetics, pyrolysis, reaction mechanism, Transition-state structure, Unimolecular eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A.Fuentes:googlescopusAbsorptive and dispersive responses in a two-level molecule with vibronic coupling: Permanent dipole moments effects
ArticleAbstract: Profiles of the nonlinear optical properties of a two-level system interacting with a thermal reservPalabras claves:Four wave mixing, Intramolecular coupling, Nonlinear optical properties, Permanent dipole momentsAutores:Alvarado Y.J., Garrido Schaeffer A., 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., Loroño M.A., Luis Paz J., Marquez E.A., Mendoza I.Fuentes:scopusSubstituent Effects in the Thermal Decomposition of 1,2,4-Triazol-3(2H)-Ones and Their Thione Analogues: A DFT Study with Functional Performance
ArticleAbstract: This computational study investigates the thermal decomposition of 1,2,4-triazol-3(2H)-ones and theiPalabras claves:DFT, Igm, kinetics, NBO, reaction mechanisms, regioselective, triazoleAutores:Córdova-Sintjago T.C., José Luis Paz, Loroño M.A., Rosalinda Ipanaque-ChávezFuentes:scopusDFT study in the kinetics and mechanism of the thermal decomposition of N-benzoyl-N′-phenylthiourea derivatives
ArticleAbstract: This work presents a theoretical study on the mechanism of the gas phase elimination of five derivatPalabras claves:DFT mechanism, Electronic flux, IBSI, Mayer's bond order, Phenylthioureas, Reaction forceAutores:Alberto Garrido-Schaeffer, Córdova-Sintjago T.C., F. Thais Linares, José Luis Paz, Loroño M.A., Mendoza I., T. Oswaldo GabidiaFuentes:scopusDiscovering New Tyrosinase Inhibitors by Using In Silico Modelling, Molecular Docking, and Molecular Dynamics
ArticleAbstract: Background/Objectives: This study was used in silico modelling to search for potential tyrosinase prPalabras claves:melanoma, molecular docking, molecular dynamics, QSAR, TyrosinaseAutores:José Luis Paz, Jose R. Mora, Kevin A. OréMaldonado, Loroño M.A., Sebastian CuestaFuentes:scopus