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International Journal of Quantum Chemistry(2)
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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: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:googlescopusNonlinear optical responses of molecular systems with vibronic coupling in fluctuating environments
ArticleAbstract: The topological profiles of the nonlinear optical properties of a two-level molecular system involviPalabras claves:four-wave mixing, Nonlinear optical properties, stochastic, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusInteraction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT
ArticleAbstract: The COVID-19 pandemic has accelerated the study of drugs, most notably ivermectin and more recentlyPalabras claves:ANM, covid-19, GNM, Volume fluctuation, Volume Molar, VoronoiAutores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A., Olivarez Y., Vera E., Vivas A.Fuentes:scopusSolvent randomness and intramolecular considerations of optical responses in four-wave mixing
ArticleAbstract: We determined the optical profiles of a molecular system coupled with a thermal bath in presence ofPalabras claves:Cumulant expansions, intramolecular, optical responses, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Patricio Javier Espinoza-MonteroFuentes:googlescopusTheoretical studies of the gas-phase pyrolysis kinetics of ω-bromonitriles, ZCH<inf>2</inf>CH<inf>2</inf>Br [Z = NC, NCCH <inf>2</inf>, NCCH<inf>2</inf>CH<inf>2</inf>]
ArticleAbstract: The gas-phase elimination of several ω-bromonitriles (ZCH 2CH2Br, Z = NC, NCCH2, NCCH2CH 2) has beenPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Loroño M.A., Rojas J.R.Fuentes:scopusTheoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
ArticleAbstract: The unimolecular gas-phase elimination kinetics of 2-methoxy-1- chloroethane, 3-methoxy-1-chloropropPalabras claves:2-methoxy-1-chloroethane 3-methoxy-1-chloropropane, 4-methoxyl-1- chloroburane, DFT calculations, Gas-phase elimination, kineticsAutores:Brea O., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopus