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List of works by J R Alvarez-Idaboy

A new approach to counterpoise correction to BSSE

scientific article published in 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.

scientific article published in November 2005

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

scientific article published on 01 November 2015

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

scientific article published on 15 April 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.

scientific article published in August 2013

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

scientific article published on 11 April 2012

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

scientific article published on 15 December 2015

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

scientific article published in 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

scientific article published on 7 July 2011

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

scientific article published on 22 March 2018

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

scientific article published on 02 February 2022

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

scientific article published on 17 May 2018

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

scientific article published on 23 June 2010

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

scientific article published on 10 October 2016

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

scientific article published on 29 March 2016

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

scientific article published in 2016

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

scientific article published in 2017

Food Antioxidants: Chemical Insights at the Molecular Level.

scientific article

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

scientific article published on 10 February 2017

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

scientific article published on 30 July 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.

scientific article

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

scientific article published on 17 September 2015

Hydrolysis of a chlorambucil analogue. A DFT study

scientific article published on 01 March 2011

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

scientific article published on 8 June 2012

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

scientific article published in February 2006

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

scientific article published on 19 October 2005

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

scientific article published on 21 August 2014

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

scientific article

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

scientific article published on 29 April 2011

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

scientific article published on 13 May 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.

scientific article

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

scientific article published on 28 February 2017

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

scientific article published on 30 July 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

scientific article published in 2012

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

scientific article published in 2012

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

scientific article published on 10 November 2011

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

scientific article published in September 2009

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

scientific article published on 04 October 2011

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

scientific article published in August 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

scientific article published on 17 November 2011

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

scientific article published in 2015

The Antioxidant Capability of Higenamine: Insights from Theory

scientific article published on 25 April 2020

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

scientific article

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.

scientific article

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

scientific article published on 01 August 2006

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

scientific article

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

scientific article

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics

scientific article published on 24 May 2019

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