Documentos de Loroño M.A. | REDI

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Origen: "google"

Subtipo de publicación

Conference Object(2)

Publisher

Computational and Theoretical Chemistry(2)

International Journal of Quantum Chemistry(2)

Biophysical Chemistry(1)

Chemical Physics Letters(1)

Computers in Biology and Medicine(1)

Área temáticas

Química física(7)

Química orgánica(5)

Química analítica(3)

Ciencias de la computación(1)

Área de conocimiento

Cinética química(4)

Química física(3)

Química teórica(3)

Óptica no lineal(3)

Año de Publicación

Origen

Palabras Claves

DFT calculations(3)

Intramolecular coupling(2)

Nonlinear optical properties(2)

Thermal decomposition(2)

Comparative study of SARS-CoV-2 infection in different cell types: Biophysical-computational approach to the role of potential receptors

Abstract: Cellular susceptibility to SARS-CoV-2 infection in the respiratory tract has been associated with th

Palabras claves:

Cell lines, Cell susceptibility, docking, Macromolecular crowding, Viral spike

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.

Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach

Abstract: The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of homologs called

Palabras claves:

Avermectin, covid-19, Ivermectin, Molecular docking, Molecular dynamic, SARS-COV-2

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.

DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride

Conference Object

Abstract: The mechanisms for the acid-catalyzed gas-phase dehydration of the tertiary alcohols 2-methyl-2-prop

Palabras claves:

DFT calculations, Gas-phase kinetics, mechanism, tertiary alcohols

Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez D., Marquez E.A.

Ab initio calculations of the gas-phase elimination kinetics of ethyl oxamate, ethyl oxanilate, and ethyl N,N-dimethyl oxamate

Conference Object

Abstract: Theoretical studies of the gas-phase elimination kinetics of title compounds were performed by using

Palabras claves:

"ab initio" calculations, Ethyl N,N-dimethyl oxamate, Ethyl oxamate, Ethyl oxanilate, kinetics, pyrolysis, reaction mechanism, Transition-state structure, Unimolecular elimination

Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A.

Absorptive and dispersive responses in a two-level molecule with vibronic coupling: Permanent dipole moments effects

Abstract: Profiles of the nonlinear optical properties of a two-level system interacting with a thermal reserv

Palabras claves:

Four wave mixing, Intramolecular coupling, Nonlinear optical properties, Permanent dipole moments

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.

Nonlinear optical responses of molecular systems with vibronic coupling in fluctuating environments

Abstract: The topological profiles of the nonlinear optical properties of a two-level molecular system involvi

Palabras claves:

four-wave mixing, Nonlinear optical properties, stochastic, vibronic

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.

Propagation and Parametric Amplification in Four-Wave Mixing Processes: Intramolecular Coupling and High-Order Effects

Abstract: A strong pump-power dependence of the four-wave mixing (FWM) signal for an aqueous solution of Malac

Palabras claves:

Intramolecular coupling, Parametric amplification, Propagation effects

Alvarado Y.J., Fernando Javier Torres, Fernando Moncada, 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-Montero

Solvent randomness and intramolecular considerations of optical responses in four-wave mixing

Abstract: We determined the optical profiles of a molecular system coupled with a thermal bath in presence of

Palabras claves:

Cumulant expansions, intramolecular, optical responses, vibronic

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-Montero

Theoretical calculations on the gas-phase thermal decomposition kinetics of selected thiomethyl chloroalkanes: A new insight of the mechanism

Abstract: Theoretical calculations of the gas-phase thermal decomposition kinetics of 2-thiomethyl-1-chloroeth

Palabras claves:

2-Thiomethyl-1-chloroethane, 4-Thiomethyl-1-chlorobutane, kinetics, Theoretical calculations, Thermal decomposition

Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Loroño M.A., Luiggi M., Marquez E.A.

Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides

Abstract: The unimolecular gas-phase elimination kinetics of 2-methoxy-1- chloroethane, 3-methoxy-1-chloroprop

Palabras claves:

2-methoxy-1-chloroethane 3-methoxy-1-chloropropane, 4-methoxyl-1- chloroburane, DFT calculations, Gas-phase elimination, kinetics

Brea O., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez E.A.