Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants
Galano, Annia, Muñoz-Rugeles, Leonardo, Alvarez-Idaboy, Juan Raul, Bao, Junwei Lucas, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Get full text
Journal Article
Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion‐controlled rates: Mechanisms and kinetics
Carreon‐Gonzalez, Mirzam, Muñoz‐Rugeles, Leonardo, Vivier‐Bunge, Annik, Alvarez‐Idaboy, Juan Raul
Published in Journal of computational chemistry (30.03.2022)
Published in Journal of computational chemistry (30.03.2022)
Get full text
Journal Article
Primary Photophysics of Nicotinamide Chromophores in Their Oxidized and Reduced Forms
Reza, Mariana M., Durán-Hernández, Jesús, González-Cano, Beatriz, Jara-Cortés, Jesús, López-Arteaga, Rafael, Cadena-Caicedo, Andrea, Muñoz-Rugeles, Leonardo, Hernández-Trujillo, Jesús, Peon, Jorge
Published in The journal of physical chemistry. B (05.10.2023)
Published in The journal of physical chemistry. B (05.10.2023)
Get full text
Journal Article
Sensitization of Nd3+ Luminescence by Simultaneous Two-Photon Excitation through a Coordinating Polymethinic Antenna
Durán-Hernández, Jesús, Muñoz-Rugeles, Leonardo, Guzmán-Méndez, Óscar, M Reza, Mariana, Cadena-Caicedo, Andrea, García-Montalvo, Verónica, Peón, Jorge
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.04.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.04.2022)
Get full text
Journal Article
Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy
Galano, Annia, Pérez-González, Adriana, Castañeda-Arriaga, Romina, Muñoz-Rugeles, Leonardo, Mendoza-Sarmiento, Gabriela, Romero-Silva, Antonio, Ibarra-Escutia, Agustin, Rebollar-Zepeda, Aida Mariana, León-Carmona, Jorge Rafael, Hernández-Olivares, Manuel Alejandro, Alvarez-Idaboy, Juan Raúl
Published in Journal of chemical information and modeling (26.09.2016)
Published in Journal of chemical information and modeling (26.09.2016)
Get full text
Journal Article
Two-photon induced isomerization through a cyaninic molecular antenna in azo compounds
Villatoro, Emmanuel, Muñoz-Rugeles, Leonardo, Durán-Hernández, Jesús, Salcido-Santacruz, Bernardo, Esturau-Escofet, Nuria, López-Cortés, Jose G, Ortega-Alfaro, M. Carmen, Peón, Jorge
Published in Chemical communications (Cambridge, England) (28.03.2021)
Published in Chemical communications (Cambridge, England) (28.03.2021)
Get full text
Journal Article
Salinity and pH effects on water-oil-calcite interfaces by using molecular dynamics
Arboleda-Lamus, Anderson, Muñoz-Rugeles, Leonardo, del Campo, Jorge M, Santos-Santos, Nicolas, Pérez, Julio, Mejía-Ospino, Enrique
Published in Physical chemistry chemical physics : PCCP (15.05.2024)
Published in Physical chemistry chemical physics : PCCP (15.05.2024)
Get full text
Journal Article
Tryptophan versus nitric oxide, nitrogen dioxide and carbonate radicals: differences in reactivity and implications for oxidative damage to proteins
Pérez-González, Adriana, Muñoz-Rugeles, Leonardo, Alvarez-Idaboy, Juan Raúl
Published in Theoretical chemistry accounts (01.06.2016)
Published in Theoretical chemistry accounts (01.06.2016)
Get full text
Journal Article
Sensitization of Nd 3+ Luminescence by Simultaneous Two-Photon Excitation through a Coordinating Polymethinic Antenna
Durán-Hernández, Jesús, Muñoz-Rugeles, Leonardo, Guzmán-Méndez, Óscar, M Reza, Mariana, Cadena-Caicedo, Andrea, García-Montalvo, Verónica, Peón, Jorge
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.04.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.04.2022)
Get full text
Journal Article
The role of acid-base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic caseElectronic supplementary information (ESI) available: Deprotonation free energies for H3Ur and H2Ur− fractions (Table S1). Information on the reaction involved in the repair of Trp(−H)&z.rad; by H3Ur (site 2 and 3) (Table S2). Proton transfer free energies between uric acid fractions and tryptophanyl radical (Table S3) Activation free energies (ΔG‡, kcal mol−1) bet
Get full text
Journal Article
Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactionsElectronic supplementary information (ESI) available: Optimized molecular geometries in Cartesian coordinates for transition state structures; SOMO−1 and SOMO orbitals for C2H3O&z.rad;/C3H2OH models (Fig. S1); evolution of the atomic charges and spin densities as functions of the IRC for C2H3O&z.rad;/C3H2OH models (Fig. S2); SOMO−1 and SOMO orbitals for C3H5O&z.rad;/C3H5OH models (F
Get full text
Journal Article
Empirically Fitted Parameters for Calculating pK^sub a^ Values with Small Deviations from Experiments Using a Simple Computational Strategy
Galano, Annia, Pérez-González, Adriana, Castañeda-Arriaga, Romina, Muñoz-Rugeles, Leonardo, Mendoza-Sarmiento, Gabriela, Romero-Silva, Antonio, Ibarra-Escutia, Agustin, Rebollar-Zepeda, Aida Mariana, León-Carmona, Jorge Rafael, Hernández-Olivares, Manuel Alejandro, Alvarez-Idaboy, Juan Raúl
Published in Journal of chemical information and modeling (26.09.2016)
Get full text
Published in Journal of chemical information and modeling (26.09.2016)
Journal Article
Empirically Fitted Parameters for Calculating p K a Values with Small Deviations from Experiments Using a Simple Computational Strategy
Galano, Annia, Pérez-González, Adriana, Castañeda-Arriaga, Romina, Muñoz-Rugeles, Leonardo, Mendoza-Sarmiento, Gabriela, Romero-Silva, Antonio, Ibarra-Escutia, Agustin, Rebollar-Zepeda, Aida Mariana, León-Carmona, Jorge Rafael, Hernández-Olivares, Manuel Alejandro, Alvarez-Idaboy, Juan Raúl
Published in Journal of chemical information and modeling (26.09.2016)
Published in Journal of chemical information and modeling (26.09.2016)
Get full text
Journal Article