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Lipoic acid and dihydrolipoic acid. A comprehensive theoretical study of their antioxidant activity supported by available experimental kinetic data.The mechanism of the Baeyer-Villiger rearrangement: quantum chemistry and TST study supported by experimental kinetic data.Guanosine + OH radical reaction in aqueous solution: a reinterpretation of the UV-vis data based on thermodynamic and kinetic calculations.Molecular description of indigo oxidation mechanisms initiated by OH and OOH radicals.Food Antioxidants: Chemical Insights at the Molecular Level.ROS initiated oxidation of dopamine under oxidative stress conditions in aqueous and lipidic environmentsComputational and experimental study of the interactions between ionic liquids and volatile organic compounds.Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants.Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes.Rate constant dependence on the size of aldehydes in the NO(3) + aldehydes reaction. An explanation via quantum chemical calculations and CTST.Theoretical explanation of nonexponential OH decay in reactions with benzene and toluene under pseudo-first-order conditions.The role of acid-base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic case.A possible mechanism for furan formation in the tropospheric oxidation of dienes.Isopropylcyclopropane + OH gas phase reaction: a quantum chemistry + CVT/SCT approach.Antioxidant activity of propyl gallate in aqueous and lipid media: a theoretical study.Kinetics and mechanism of the beta-alanine + OH gas phase reaction: a quantum mechanical approach.Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil.Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactions.Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms.Chemical insights on the antioxidant mechanisms of alkylseleno and alkyltelluro phenols: Periodic relatives behaving differently.Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor.Mechanism and kinetics studies on the antioxidant activity of sinapinic acid.Theoretical study on the peroxyl radicals scavenging activity of esculetin and its regeneration in aqueous solution.Comprehensive Investigation of the Antioxidant and Pro-oxidant Effects of Phenolic Compounds: A Double-Edged Sword in the Context of Oxidative Stress?Assessing the Protective Activity of a Recently Discovered Phenolic Compound against Oxidative Stress Using Computational ChemistrySite reactivity in the free radicals induced damage to leucine residues: a theoretical studyInfluence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant ActivityOn the Chemical Repair of DNA Radicals by Glutathione: Hydrogen vs Electron TransferOn the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibriumOn the peroxyl scavenging activity of hydroxycinnamic acid derivatives: mechanisms, kinetics, and importance of the acid–base equilibriumCanolol: A Promising Chemical Agent against Oxidative StressPhysicochemical Insights on the Free Radical Scavenging Activity of Sesamol: Importance of the Acid/Base EquilibriumRole of Allyl Group in the Hydroxyl and Peroxyl Radical Scavenging Activity ofS-AllylcysteineA new approach to counterpoise correction to BSSEGlycolaldehyde + OH gas phase reaction: a quantum chemistry + CVT/SCT approachTheoretical determination of the rate constant for OH hydrogen abstraction from tolueneReinvestigating the role of multiple hydrogen transfers in Baeyer-Villiger reactionsA new specific mechanism for the acid catalysis of the addition step in the Baeyer-Villiger rearrangement
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P50
description
researcher
@en
wetenschapper
@nl
name
J R Alvarez-Idaboy
@en
J R Alvarez-Idaboy
@nl
type
label
J R Alvarez-Idaboy
@en
J R Alvarez-Idaboy
@nl
prefLabel
J R Alvarez-Idaboy
@en
J R Alvarez-Idaboy
@nl
P108
P106
P2456
P31
P496
0000-0002-2901-5412