Lista de obras -

A new approach to counterpoise correction to BSSE

artículo científico publicado en 2006

A new specific mechanism for the acid catalysis of the addition step in the Baeyer-Villiger rearrangement

scientific article published on 01 April 2006

A possible mechanism for furan formation in the tropospheric oxidation of dienes.

artículo científico publicado en 2005

A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance

artículo científico publicado en 2015

A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

artículo científico publicado en 2014

Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception?

scientific article published on 27 February 2013

Antioxidant activity of propyl gallate in aqueous and lipid media: a theoretical study.

artículo científico publicado en 2013

Antioxidant activity of trans-resveratrol toward hydroxyl and hydroperoxyl radicals: a quantum chemical and computational kinetics study

artículo científico publicado en 2012

Assessing the Protective Activity of a Recently Discovered Phenolic Compound against Oxidative Stress Using Computational Chemistry

artículo científico publicado en 2015

Atmospheric Reactions of Oxygenated Volatile Organic Compounds+OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States

artículo científico publicado en 2008

Branching Ratios of Aliphatic Amines + OH Gas-Phase Reactions: A Variational Transition-State Theory Study

scientific article published on 01 February 2008

Canolol: A Promising Chemical Agent against Oxidative Stress

artículo científico publicado en 2011

Chemical insights on the antioxidant mechanisms of alkylseleno and alkyltelluro phenols: Periodic relatives behaving differently.

artículo científico publicado en 2018

Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion‐controlled rates: Mechanisms and kinetics

artículo científico publicado en 2022

Comprehensive Investigation of the Antioxidant and Pro-oxidant Effects of Phenolic Compounds: A Double-Edged Sword in the Context of Oxidative Stress?

artículo científico publicado en 2018

Computational and experimental study of the interactions between ionic liquids and volatile organic compounds.

artículo científico publicado en 2010

Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil

artículo científico publicado en 2016

Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms.

artículo científico publicado en 2016

Deprotonation routes of anthocyanidins in aqueous solution, pKa values, and speciation under physiological conditions

artículo científico publicado en 2016

Dual antioxidant/pro-oxidant behavior of the tryptophan metabolite 3-hydroxyanthranilic acid: a theoretical investigation of reaction mechanisms and kinetics

artículo científico publicado en 2017

Food Antioxidants: Chemical Insights at the Molecular Level.

artículo científico publicado en 2016

Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor.

artículo científico publicado en 2017

Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes

artículo científico publicado en 2015

Glycolaldehyde + OH gas phase reaction: a quantum chemistry + CVT/SCT approach

scientific article published on 01 January 2005

Guanosine + OH radical reaction in aqueous solution: a reinterpretation of the UV-vis data based on thermodynamic and kinetic calculations.

artículo científico publicado en 2009

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants.

artículo científico publicado en 2015

Hydrolysis of a chlorambucil analogue. A DFT study

artículo científico publicado en 2011

Influence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant Activity

artículo científico publicado en 2012

Isopropylcyclopropane + OH gas phase reaction: a quantum chemistry + CVT/SCT approach.

artículo científico publicado en 2006

Kinetics and mechanism of the beta-alanine + OH gas phase reaction: a quantum mechanical approach.

artículo científico publicado en 2005

Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.

artículo científico publicado en 2014

Lipoic acid and dihydrolipoic acid. A comprehensive theoretical study of their antioxidant activity supported by available experimental kinetic data.

artículo científico publicado en 2014

Mechanism and kinetics of the water-assisted formic acid + OH reaction under tropospheric conditions

artículo científico publicado en 2011

Mechanism and kinetics studies on the antioxidant activity of sinapinic acid.

artículo científico publicado en 2011

Melatonin and its metabolites as chemical agents capable of directly repairing oxidized DNA

scientific article published on 17 December 2018

Molecular description of indigo oxidation mechanisms initiated by OH and OOH radicals.

artículo científico publicado en 2012

Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactions.

artículo científico publicado en 2017

On the Chemical Repair of DNA Radicals by Glutathione: Hydrogen vs Electron Transfer

artículo científico publicado en 2012

On the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibrium

artículo científico publicado en 2012

On the peroxyl scavenging activity of hydroxycinnamic acid derivatives: mechanisms, kinetics, and importance of the acid–base equilibrium

artículo científico publicado en 2012

Physicochemical Insights on the Free Radical Scavenging Activity of Sesamol: Importance of the Acid/Base Equilibrium

artículo científico publicado en 2011

Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes.

artículo científico publicado en 2009

ROS initiated oxidation of dopamine under oxidative stress conditions in aqueous and lipidic environments

artículo científico publicado en 2011

Rate constant dependence on the size of aldehydes in the NO(3) + aldehydes reaction. An explanation via quantum chemical calculations and CTST.

artículo científico publicado en 2001

Reinvestigating the role of multiple hydrogen transfers in Baeyer-Villiger reactions

scientific article published on 26 July 2007

Reinvestigation of Acetophenones Oxidation by Performic Acid in Formic Acid

scientific article published on 01 March 2019

Role of Allyl Group in the Hydroxyl and Peroxyl Radical Scavenging Activity ofS-Allylcysteine

artículo científico publicado en 2011

Site reactivity in the free radicals induced damage to leucine residues: a theoretical study

artículo científico publicado en 2015

The Antioxidant Capability of Higenamine: Insights from Theory

artículo científico publicado en 2020

The mechanism of the Baeyer-Villiger rearrangement: quantum chemistry and TST study supported by experimental kinetic data.

artículo científico publicado en 2007

The other side of the superoxide radical anion: its ability to chemically repair DNA oxidized sites

scientific article published on 01 December 2018

The role of acid-base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic case.

artículo científico publicado en 2017

Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues

scientific article published on 04 December 2018

Theoretical determination of the rate constant for OH hydrogen abstraction from toluene

artículo científico publicado en 2006

Theoretical explanation of nonexponential OH decay in reactions with benzene and toluene under pseudo-first-order conditions.

artículo científico publicado en 2008

Theoretical study on the peroxyl radicals scavenging activity of esculetin and its regeneration in aqueous solution.

artículo científico publicado en 2013

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics

scientific article published on 24 May 2019

Lista de obras de

A new approach to counterpoise correction to BSSE

A new specific mechanism for the acid catalysis of the addition step in the Baeyer-Villiger rearrangement

A possible mechanism for furan formation in the tropospheric oxidation of dienes.

A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance

A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception?

Antioxidant activity of propyl gallate in aqueous and lipid media: a theoretical study.

Antioxidant activity of trans-resveratrol toward hydroxyl and hydroperoxyl radicals: a quantum chemical and computational kinetics study

Assessing the Protective Activity of a Recently Discovered Phenolic Compound against Oxidative Stress Using Computational Chemistry

Atmospheric Reactions of Oxygenated Volatile Organic Compounds+OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States

Branching Ratios of Aliphatic Amines + OH Gas-Phase Reactions: A Variational Transition-State Theory Study

Canolol: A Promising Chemical Agent against Oxidative Stress

Chemical insights on the antioxidant mechanisms of alkylseleno and alkyltelluro phenols: Periodic relatives behaving differently.

Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion‐controlled rates: Mechanisms and kinetics

Comprehensive Investigation of the Antioxidant and Pro-oxidant Effects of Phenolic Compounds: A Double-Edged Sword in the Context of Oxidative Stress?

Computational and experimental study of the interactions between ionic liquids and volatile organic compounds.

Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil

Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms.

Deprotonation routes of anthocyanidins in aqueous solution, pKa values, and speciation under physiological conditions

Dual antioxidant/pro-oxidant behavior of the tryptophan metabolite 3-hydroxyanthranilic acid: a theoretical investigation of reaction mechanisms and kinetics

Food Antioxidants: Chemical Insights at the Molecular Level.

Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor.

Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes

Glycolaldehyde + OH gas phase reaction: a quantum chemistry + CVT/SCT approach

Guanosine + OH radical reaction in aqueous solution: a reinterpretation of the UV-vis data based on thermodynamic and kinetic calculations.

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants.

Hydrolysis of a chlorambucil analogue. A DFT study

Influence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant Activity

Isopropylcyclopropane + OH gas phase reaction: a quantum chemistry + CVT/SCT approach.

Kinetics and mechanism of the beta-alanine + OH gas phase reaction: a quantum mechanical approach.

Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.

Lipoic acid and dihydrolipoic acid. A comprehensive theoretical study of their antioxidant activity supported by available experimental kinetic data.

Mechanism and kinetics of the water-assisted formic acid + OH reaction under tropospheric conditions

Mechanism and kinetics studies on the antioxidant activity of sinapinic acid.

Melatonin and its metabolites as chemical agents capable of directly repairing oxidized DNA

Molecular description of indigo oxidation mechanisms initiated by OH and OOH radicals.

Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactions.

On the Chemical Repair of DNA Radicals by Glutathione: Hydrogen vs Electron Transfer

On the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibrium

On the peroxyl scavenging activity of hydroxycinnamic acid derivatives: mechanisms, kinetics, and importance of the acid–base equilibrium

Physicochemical Insights on the Free Radical Scavenging Activity of Sesamol: Importance of the Acid/Base Equilibrium

Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes.

ROS initiated oxidation of dopamine under oxidative stress conditions in aqueous and lipidic environments

Rate constant dependence on the size of aldehydes in the NO(3) + aldehydes reaction. An explanation via quantum chemical calculations and CTST.

Reinvestigating the role of multiple hydrogen transfers in Baeyer-Villiger reactions

Reinvestigation of Acetophenones Oxidation by Performic Acid in Formic Acid

Role of Allyl Group in the Hydroxyl and Peroxyl Radical Scavenging Activity ofS-Allylcysteine

Site reactivity in the free radicals induced damage to leucine residues: a theoretical study

The Antioxidant Capability of Higenamine: Insights from Theory

The mechanism of the Baeyer-Villiger rearrangement: quantum chemistry and TST study supported by experimental kinetic data.

The other side of the superoxide radical anion: its ability to chemically repair DNA oxidized sites

The role of acid-base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic case.

Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues

Theoretical determination of the rate constant for OH hydrogen abstraction from toluene

Theoretical explanation of nonexponential OH decay in reactions with benzene and toluene under pseudo-first-order conditions.

Theoretical study on the peroxyl radicals scavenging activity of esculetin and its regeneration in aqueous solution.

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics