Research

Publications

Esta sección reúne una selección de publicaciones sobre química teórica y computacional, cinética de reacciones, radicales libres, antioxidantes, reparación química de biomoléculas y mecanismos de reacción. Incluye trabajos metodológicos, estudios teóricos, revisiones y colaboraciones con grupos experimentales.

External profiles

188
Publications: 8,039
Citations: 50
h-index: 128
i10-index

Source: OpenAlex · updated Sep 2026

188 results

2026

Open3 citations

The mechanism and kinetics of 2,2-diphenyl-1-picrylhydrazyl (DPPH) reactions in damaging protein and lipid models, and its suitability as a model for oxidative stress damage.

Juan Raúl Alvarez-Idaboy

Computational and Theoretical Chemistry, 2026, 1260, 115802

DOI 10.1016/j.comptc.2026.115802 Open PDF

Open2 citations

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction

Aida Mariana Rebollar‐Zepeda, Mirzam Carreón-González, Leonardo Muñoz-Rugeles, Juan Raúl Alvarez-Idaboy

Journal of Chemical Theory and Computation, 2026, 22(13), 6367–6376

DOI 10.1021/acs.jctc.6c00575 Open PDF

Restricted1 citations

Chemical repair of oxidized aromatic amino acids by monohydroxylated 2-pyridones

Leonardo Muñoz-Rugeles, Juan Raúl Alvarez-Idaboy, Nicolas Espinosa Rincón, Enrique Mejía-ospino

The Journal of Chemical Physics, 2026, 164(4)

DOI 10.1063/5.0307155

Open

Influence of Nitrogen Donor Type on Electrocatalytic Performance of Copper Complexes: A Detailed Theoretical Analysis of Experimental Results

Alan Mendieta, Juan Raúl Alvarez-Idaboy, Victor Manuel Ugalde-Saldivar, Laura Gasque

Catalysts, 2026, 16(9), 829

DOI 10.3390/catal16090829 Open PDF

Open

Chemical repair, regeneration, and the role of superoxide in antioxidant activity

Juan Raúl Alvarez-Idaboy

Free Radical Research, 2026, 1–24

DOI 10.1080/10715762.2026.2712426 Open PDF

Open

Spontaneous Reduction of Cu(II) Complexes with Imidazole-Derived Ligands in Acetonitrile

Brenda N. Sánchez-Eguía, Carolina E. Sánchez-López, Marcos Flores‐Álamo, Nils Schuth, Victor Manuel Ugalde-Saldivar, Virginia Gómez‐Vidales, Chiara Eleonora Campi, Juan Raúl Alvarez-Idaboy, Liliana Quintanar, Laura Gasque

Molecules, 2026, 31(8), 1245

DOI 10.3390/molecules31081245 Open PDF

OpenOther

Chemical Repair of Oxidized Aromatic Amino Acids by Mono Hydroxylated 2-Pyridones

Leonardo Muñoz-Rugeles, Enrique Mejía-ospino, Nicolas Espinosa Rincón, Juan Raúl Alvarez-Idaboy

AIP Publishing, 2026

DOI 10.60893/figshare.jcp.c.8232793 Open PDF

OpenOther

Chemical Repair of Oxidized Aromatic Amino Acids by Mono Hydroxylated 2-Pyridones

Leonardo Muñoz-Rugeles, Enrique Mejía-ospino, Nicolas Espinosa Rincón, Juan Raúl Alvarez-Idaboy

AIP Publishing, 2026

DOI 10.60893/figshare.jcp.c.8232793.v1 Open PDF

2025

Open1 citations

Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis

Mina Rabipour, Floyd Hassenrück, Elena Pallaske, Fernanda Röhrig, Michael J. Hallek, Juan Raúl Alvarez-Idaboy, Oliver Krämer, R. R. Rios

International Journal of Molecular Sciences, 2025, 26(12), 5835

DOI 10.3390/ijms26125835 Open PDF

Restricted1 citations

Kinetic and mechanistic analyses of radical scavenging by 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid

Taki Eddine Ahmed Ardjani, Juan Raúl Alvarez-Idaboy

Canadian Journal of Chemistry, 2025

DOI 10.1139/cjc-2024-0211

OpenOther

Allosteric Coupling in Full-Length Lyn Kinase Revealed by Molecular Dynamics and Network Analysis

Mina Rabipour, Floyd Hassenrück, Elena Pallaske, Fernanda Roehrig, Michael J. Hallek, Juan Raúl Alvarez-Idaboy, Oliver Holger Krämer, R. R. Rios

Preprints.org, 2025

DOI 10.20944/preprints202505.2168.v1 Open PDF

2024

Open5 citations

Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force

B. Carolina Morales-García, Adriana Pérez‐González, Juan Raúl Alvarez-Idaboy, Annia Galano

Journal of Molecular Modeling, 2024, 31(1), 30

DOI 10.1007/s00894-024-06226-2 Open PDF

Restricted3 citations

Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog

Taki Eddine Ahmed Ardjani, Sofiane Daoudi, Mohamed Rafik Benaissa, Juan Raúl Alvarez-Idaboy

Journal of Molecular Modeling, 2024, 30(5), 141

DOI 10.1007/s00894-024-05942-z

OpenOther1 citations

Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog

Taki Eddine Ahmed Ardjani, Sofiane Daoudi, Mohamed Rafik Benaissa, Juan Raúl Alvarez-Idaboy

Journal of Molecular Modeling, 2024, 30(6), 172

DOI 10.1007/s00894-024-05979-0 Open PDF

Restricted1 citations

Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms

Slemet Hachemaoui, Taki Eddine Ahmed Ardjani, Houari Brahim, Juan Raúl Alvarez-Idaboy

Journal of Molecular Modeling, 2024, 30(7), 205

DOI 10.1007/s00894-024-06010-2

Restricted1 citations

Identifying the Transients and Transformation Products in Hydroxyl Radical–Methimazole Reactions Using DFT and UPLC-Q-TOF MS/MS Approaches

Kavanal P. Prasanthkumar, Faseelath Valayankadan, Charuvila T. Aravindakumar, Prashanth Arun, Aswathy Babu, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry B, 2024, 128(6), 1448–1460

DOI 10.1021/acs.jpcb.3c07913

2023

Open18 citations

The Synergy between Glutathione and Phenols—Phenolic Antioxidants Repair Glutathione: Closing the Virtuous Circle—A Theoretical Insight

Mirzam Carreón-González, Juan Raúl Alvarez-Idaboy

Antioxidants, 2023, 12(5), 1125

DOI 10.3390/antiox12051125 Open PDF

Restricted9 citations

Role of Imidazole and Chelate Ring Size in Copper Oxidation Catalysts: An Experimental and Theoretical Study

Alan Mendieta, Juan Raúl Alvarez-Idaboy, Victor Manuel Ugalde-Saldivar, Marcos Flores-Ãlamo, Alfonso Armenta, Gerardo Ferrer‐Sueta, Laura Gasque

Inorganic Chemistry, 2023, 62(41), 16677–16690

DOI 10.1021/acs.inorgchem.3c01236

Open4 citations

Functional impact and molecular binding modes of drugs that target the PI3K isoform p110δ

Floyd Hassenrück, Maria Farina-Morillas, Lars Neumann, Francesco Landini, Stuart James Blakemore, Mina Rabipour, Juan Raúl Alvarez-Idaboy, Christian Philipp Pallasch, Michael J. Hallek, R. R. Rios, Günter Krause

Communications Biology, 2023, 6(1), 603

DOI 10.1038/s42003-023-04921-z Open PDF

OpenOther

CCDC 2251649: Experimental Crystal Structure Determination

Alan Mendieta, Juan Raúl Alvarez-Idaboy, Victor Manuel Ugalde-Saldivar, Marcos Flores-Ãlamo, Alfonso Armenta, Gerardo Ferrer‐Sueta, Laura Gasque

The Cambridge Structural Database, 2023

DOI 10.5517/ccdc.csd.cc2fl0vx Open PDF

OpenOther

CCDC 2251647: Experimental Crystal Structure Determination

Alan Mendieta, Juan Raúl Alvarez-Idaboy, Victor Manuel Ugalde-Saldivar, Marcos Flores-Ãlamo, Alfonso Armenta, Gerardo Ferrer‐Sueta, Laura Gasque

The Cambridge Structural Database, 2023

DOI 10.5517/ccdc.csd.cc2fl0sv Open PDF

OpenOther

CCDC 2251648: Experimental Crystal Structure Determination

Alan Mendieta, Juan Raúl Alvarez-Idaboy, Victor Manuel Ugalde-Saldivar, Marcos Flores-Ãlamo, Alfonso Armenta, Gerardo Ferrer‐Sueta, Laura Gasque

The Cambridge Structural Database, 2023

DOI 10.5517/ccdc.csd.cc2fl0tw Open PDF

OpenOther

Unveiling the Antioxidant Potential of Newly Designed Phenylethylamine Derivatives Through Computational Chemistry: Significance of Acid Dissociation Constants

B. Carolina Morales-García, Annik Vivier‐Bunge, Juan Raúl Alvarez-Idaboy, Adriana Pérez‐González

SSRN Electronic Journal, 2023

DOI 10.2139/ssrn.4500636 Open PDF

2022

Restricted10 citations

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

Mirzam Carreón-González, Leonardo Muñoz‐Rugeles, Annik Vivier‐Bunge, Juan Raúl Alvarez-Idaboy

Journal of Computational Chemistry, 2022, 43(8), 556–567

DOI 10.1002/jcc.26813

2021

Restricted10 citations

Free radical scavenging activity of newly designed sesamol derivatives

Laura M. Castro-González, Annia Galano, Juan Raúl Alvarez-Idaboy

New Journal of Chemistry, 2021, 45(27), 11960–11967

DOI 10.1039/d1nj02225c

2020

Restricted46 citations

Chalcogen effects on the primary antioxidant activity of chrysin and quercetin

Romina Castañeda‐Arriaga, Tiziana Marino, Nino Russo, Juan Raúl Alvarez-Idaboy, Annia Galano

New Journal of Chemistry, 2020, 44(21), 9073–9082

DOI 10.1039/d0nj01795g

Open41 citations

Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants

Laura M. Castro-González, Juan Raúl Alvarez-Idaboy, Annia Galano

ACS Omega, 2020, 5(16), 9566–9575

DOI 10.1021/acsomega.0c00898 Open PDF

Open25 citations

The Antioxidant Capability of Higenamine: Insights from Theory

Isabella Romeo, Angela Parise, Annia Galano, Nino Russo, Juan Raúl Alvarez-Idaboy, Tiziana Marino

Antioxidants, 2020, 9(5), 358

DOI 10.3390/antiox9050358 Open PDF

Restricted10 citations

Insights into the Mechanism of Hydroxyl Radical Mediated Oxidations of 2-Aminopurine: A Computational and Sonochemical Product Analysis Study

Kavanal P. Prasanthkumar, Manoj P. Rayaroth, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry B, 2020, 124(29), 6245–6256

DOI 10.1021/acs.jpcb.0c03974

Restricted5 citations

Chemical repair mechanisms of damaged tyrosyl and tryptophanyl residues in proteins by the superoxide radical anion

Leonardo Muñoz‐Rugeles, Annia Galano, Juan Raúl Alvarez-Idaboy

New Journal of Chemistry, 2020, 44(6), 2505–2513

DOI 10.1039/c9nj04998c

2019

Restricted67 citations

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics

Mirzam Carreón-González, Annik Vivier‐Bunge, Juan Raúl Alvarez-Idaboy

Journal of Computational Chemistry, 2019, 40(24), 2103–2110

DOI 10.1002/jcc.25862

Open47 citations

An organic electrochemical transistor integrated with a molecularly selective isoporous membrane for amyloid-β detection

Shofarul Wustoni, Shaofei Wang, Juan Raúl Alvarez-Idaboy, Tania Cecilia Hidalgo Castillo, Suzana P. Nunes, Sahika Inal

Biosensors and Bioelectronics, 2019, 143, 111561

DOI 10.1016/j.bios.2019.111561 Open PDF

Open31 citations

3D Analysis of Ordered Porous Polymeric Particles using Complementary Electron Microscopy Methods

Juan Raúl Alvarez-Idaboy, Giovanni Saudino, Valentina Elena Musteata, Poornima Madhavan, Alessandro Genovese, Ali R. Behzad, Rachid Sougrat, Cristiana Boi, Klaus‐Viktor Peinemann, Suzana P. Nunes

Scientific Reports, 2019, 9(1), 13987

DOI 10.1038/s41598-019-50338-2 Open PDF

Restricted2 citations

Reinvestigation of Acetophenones Oxidation by Performic Acid in Formic Acid

Lino Reyes, María Inés Nicolás‐Vázquez, Cristina Iuga, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry A, 2019, 123(10), 1968–1972

DOI 10.1021/acs.jpca.8b11256

2018

Open289 citations

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Annia Galano, Juan Raúl Alvarez-Idaboy

International Journal of Quantum Chemistry, 2018, 119(2)

DOI 10.1002/qua.25665 Open PDF

Restricted131 citations

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

Romina Castañeda‐Arriaga, Adriana Pérez‐González, Miguel Reina, Juan Raúl Alvarez-Idaboy, Annia Galano

The Journal of Physical Chemistry B, 2018, 122(23), 6198–6214

DOI 10.1021/acs.jpcb.8b03500

Restricted61 citations

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

Adriana Pérez‐González, Romina Castañeda‐Arriaga, Juan Raúl Alvarez-Idaboy, Russel Joseph Reiter, Annia Galano

Journal of Pineal Research, 2018, 66(2), e12539

DOI 10.1111/jpi.12539

Restricted20 citations

Radical scavenging activity of ascorbic acid analogs: kinetics and mechanisms

Taki Eddine Ahmed Ardjani, Juan Raúl Alvarez-Idaboy

Theoretical Chemistry Accounts, 2018, 137(5)

DOI 10.1007/s00214-018-2252-x

Restricted18 citations

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

Leonardo Muñoz‐Rugeles, Annia Galano, Juan Raúl Alvarez-Idaboy

Chemical Communications, 2018, 54(97), 13710–13713

DOI 10.1039/c8cc07834c

Restricted17 citations

Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently

Tiziana Marino, Annia Galano, Gloria Mazzone, Nino Russo, Juan Raúl Alvarez-Idaboy

Chemistry - A European Journal, 2018, 24(34), 8686–8691

DOI 10.1002/chem.201800913

Restricted12 citations

Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and Trolox

Rafael Ramis, Rodrigo Casasnovas, Joaquín Ortega‐Castro, Juan Frau, Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez

New Journal of Chemistry, 2018, 43(5), 2085–2097

DOI 10.1039/c8nj05544k

Open10 citations

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

Antonio Romero-Silva, Nelaine Mora‐Diez, Juan Raúl Alvarez-Idaboy

ACS Omega, 2018, 3(12), 16519–16528

DOI 10.1021/acsomega.8b02964 Open PDF

Restricted

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

Romina Castañeda‐Arriaga, Adriana Pérez‐González, Miguel Reina, Juan Raúl Alvarez-Idaboy, Annia Galano

The Journal of Physical Chemistry, 2018

2017

Restricted49 citations

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

Adriana Pérez‐González, Juan Raúl Alvarez-Idaboy, Annia Galano

New Journal of Chemistry, 2017, 41(10), 3829–3845

DOI 10.1039/c6nj03980d

Restricted36 citations

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

Leonardo Muñoz‐Rugeles, Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2017, 19(23), 15296–15309

DOI 10.1039/c7cp01557g

Restricted34 citations

Radical-trapping and preventive antioxidant effects of 2-hydroxymelatonin and 4-hydroxymelatonin: Contributions to the melatonin protection against oxidative stress

Adriana Pérez‐González, Annia Galano, Juan Raúl Alvarez-Idaboy, Dun Xian Tan, Russel Joseph Reiter

Biochimica et Biophysica Acta (BBA) - General Subjects, 2017, 1861(9), 2206–2217

DOI 10.1016/j.bbagen.2017.06.016

Restricted26 citations

Estimation of empirically fitted parameters for calculating pK a values of thiols in a fast and reliable way

Adriana Pérez‐González, Romina Castañeda‐Arriaga, Brisa Verastegui, Mirzam Carreón-González, Juan Raúl Alvarez-Idaboy, Annia Galano

Theoretical Chemistry Accounts, 2017, 137(1)

DOI 10.1007/s00214-017-2179-7

Restricted23 citations

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

Leonardo Muñoz‐Rugeles, Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2017, 19(10), 6969–6972

DOI 10.1039/c6cp08610a

Restricted22 citations

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

Bartolomé Vilanova, David Fernández, Rodrigo Casasnovas, Angel Ma Pomar, Juan Raúl Alvarez-Idaboy, Noemí Hernández-Haro, André Grand, Miquel Adrover, Josefa Donoso, Juan Frau, Francisco Javier Jimenez Muñoz, Joaquín Ortega‐Castro

International Journal of Biological Macromolecules, 2017, 98, 664–675

DOI 10.1016/j.ijbiomac.2017.01.140

Restricted16 citations

Role of purines on the copper‐catalyzed oxidative damage in biological systems: Protection versus promotion

Romina Castañeda‐Arriaga, Adriana Pérez‐González, Juan Raúl Alvarez-Idaboy, Annia Galano

International Journal of Quantum Chemistry, 2017, 118(9)

DOI 10.1002/qua.25527

Open15 citations

Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

Romina Castañeda‐Arriaga, Cristina Iuga, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Journal of the Mexican Chemical Society, 2017, 56(3)

DOI 10.29356/jmcs.v56i3.296 Open PDF

Restricted5 citations

Theoretical and experimental study demonstrates kinetic control in chalcone-flavanone transformation of naphthalene derivatives

Laura Gasque, Juan Raúl Alvarez-Idaboy, Marcos Flores-Ãlamo, Óscar Guzmán-Méndez, Juan M. Campos-Cerón

Journal of Molecular Structure, 2017, 1157, 631–637

DOI 10.1016/j.molstruc.2017.12.078

OpenOther

CCDC 1586724: Experimental Crystal Structure Determination

Laura Gasque, Juan Raúl Alvarez-Idaboy, Marcos Flores-Ãlamo, Óscar Guzmán-Méndez, Juan M. Campos-Cerón

The Cambridge Structural Database, 2017

DOI 10.5517/ccdc.csd.cc1q83nr Open PDF

OpenOther

CCDC 1586726: Experimental Crystal Structure Determination

Laura Gasque, Juan Raúl Alvarez-Idaboy, Marcos Flores-Ãlamo, Óscar Guzmán-Méndez, Juan M. Campos-Cerón

The Cambridge Structural Database, 2017

DOI 10.5517/ccdc.csd.cc1q83qt Open PDF

OpenOther

CCDC 1586725: Experimental Crystal Structure Determination

Laura Gasque, Juan Raúl Alvarez-Idaboy, Marcos Flores-Ãlamo, Óscar Guzmán-Méndez, Juan M. Campos-Cerón

The Cambridge Structural Database, 2017

DOI 10.5517/ccdc.csd.cc1q83ps Open PDF

2016

OpenReview375 citations

Food Antioxidants: Chemical Insights at the Molecular Level

Annia Galano, Gloria Mazzone, Ruslán Álvarez-Diduk, Tiziana Marino, Juan Raúl Alvarez-Idaboy, Nino Russo

Annual Review of Food Science and Technology, 2016, 7(1), 335–352

DOI 10.1146/annurev-food-041715-033206 Open PDF

Restricted155 citations

Empirically Fitted Parameters for Calculating p K a Values with Small Deviations from Experiments Using a Simple Computational Strategy

Annia Galano, Adriana Pérez‐González, Romina Castañeda‐Arriaga, Leonardo Muñoz‐Rugeles, Gabriela Mendoza-Sarmiento, Antonio Romero-Silva, Agustin Ibarra-Escutia, Aida Mariana Rebollar‐Zepeda, Jorge Rafael León‐Carmona, Manuel Alejandro Hernández-Olivares, Juan Raúl Alvarez-Idaboy

Journal of Chemical Information and Modeling, 2016, 56(9), 1714–1724

DOI 10.1021/acs.jcim.6b00310

Restricted50 citations

Coumarin–Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms

Gloria Mazzone, Annia Galano, Juan Raúl Alvarez-Idaboy, Nino Russo

Journal of Chemical Information and Modeling, 2016, 56(4), 662–670

DOI 10.1021/acs.jcim.6b00006

Restricted29 citations

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

Jorge Rafael León‐Carmona, Annia Galano, Juan Raúl Alvarez-Idaboy

RSC Advances, 2016, 6(58), 53421–53429

DOI 10.1039/c6ra10818k

Restricted13 citations

Theoretical study of copper complexes with lipoic and dihydrolipoic acids

Romina Castañeda‐Arriaga, Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez

RSC Advances, 2016, 6(109), 107924–107932

DOI 10.1039/c6ra23553k

Restricted10 citations

Tryptophan versus nitric oxide, nitrogen dioxide and carbonate radicals: differences in reactivity and implications for oxidative damage to proteins

Adriana Pérez‐González, Leonardo Muñoz‐Rugeles, Juan Raúl Alvarez-Idaboy

Theoretical Chemistry Accounts, 2016, 135(6)

DOI 10.1007/s00214-016-1913-x

Restricted9 citations

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

Kavanal P. Prasanthkumar, Juan Raúl Alvarez-Idaboy, Pavitra V. Kumar, Beena Gobind Singh, Kavirayani Indira Priyadarsini

Physical Chemistry Chemical Physics, 2016, 18(41), 28781–28790

DOI 10.1039/c6cp04483b

Open9 citations

Chemical repair of protein carbon-centred radicals: long-distance dynamic factors

Romina Castañeda‐Arriaga, Adrián Domínguez-Castro, JinGyu Lee, Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez

Canadian Journal of Chemistry, 2016, 94(12), 1119–1126

DOI 10.1139/cjc-2016-0230 Open PDF

2015

Restricted71 citations

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

Adriana Pérez‐González, Juan Raúl Alvarez-Idaboy, Annia Galano

Journal of Molecular Modeling, 2015, 21(8), 213

DOI 10.1007/s00894-015-2758-2

Restricted65 citations

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

Annia Galano, Leonardo Muñoz‐Rugeles, Juan Raúl Alvarez-Idaboy, Junwei Lucas Bao, Donald G. Truhlar

The Journal of Physical Chemistry A, 2015, 120(27), 4634–4642

DOI 10.1021/acs.jpca.5b07662

Restricted32 citations

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

Yenny Villuendas-Rey, Juan Raúl Alvarez-Idaboy, Annia Galano

Journal of Chemical Information and Modeling, 2015, 55(12), 2552–2561

DOI 10.1021/acs.jcim.5b00513

Restricted30 citations

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

Leonardo Muñoz‐Rugeles, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2015, 17(43), 28525–28528

DOI 10.1039/c5cp05090a

Restricted25 citations

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

Manuel E. Medina, Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2015, 17(7), 4970–4976

DOI 10.1039/c4cp05688d

Restricted18 citations

Modelling the chemical repair of protein carbon-centered radicals formed via oxidative damage with dihydrolipoic acid

Romina Castañeda‐Arriaga, Nelaine Mora‐Diez, Juan Raúl Alvarez-Idaboy

RSC Advances, 2015, 5(117), 96714–96719

DOI 10.1039/c5ra20618a

Restricted17 citations

Primary antioxidant and metal-binding effects of tiopronin: A theoretical investigation of its action mechanism

Romina Castañeda‐Arriaga, Annik Vivier‐Bunge, Juan Raúl Alvarez-Idaboy

Computational and Theoretical Chemistry, 2015, 1077, 48–57

DOI 10.1016/j.comptc.2015.10.012

2014

Restricted292 citations

Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

Annia Galano, Juan Raúl Alvarez-Idaboy

Journal of Computational Chemistry, 2014, 35(28), 2019–2026

DOI 10.1002/jcc.23715

Restricted48 citations

Dihydroxybenzoic acids as free radical scavengers: mechanisms, kinetics, and trends in activity

Adriana Pérez‐González, Annia Galano, Juan Raúl Alvarez-Idaboy

New Journal of Chemistry, 2014, 38(6), 2639

DOI 10.1039/c4nj00071d

Restricted47 citations

Lipoic Acid and Dihydrolipoic Acid. A Comprehensive Theoretical Study of Their Antioxidant Activity Supported by Available Experimental Kinetic Data

Romina Castañeda‐Arriaga, Juan Raúl Alvarez-Idaboy

Journal of Chemical Information and Modeling, 2014, 54(6), 1642–1652

DOI 10.1021/ci500213p

Restricted41 citations

Antioxidant activity of fraxetin and its regeneration in aqueous media. A density functional theory study

Manuel E. Medina, Cristina Iuga, Juan Raúl Alvarez-Idaboy

RSC Advances, 2014, 4(95), 52920–52932

DOI 10.1039/c4ra08394f

Restricted37 citations

Antioxidant activity of selected natural polyphenolic compounds from soybean via peroxyl radical scavenging

Carolina Caicedo, Cristina Iuga, Romina Castañeda‐Arriaga, Juan Raúl Alvarez-Idaboy

RSC Advances, 2014, 4(73), 38918–38930

DOI 10.1039/c4ra04758c

Open29 citations

Tryptophan: antioxidant or target of oxidative stress? A quantum chemistry elucidation

Adriana Pérez‐González, Leonardo Muñoz‐Rugeles, Juan Raúl Alvarez-Idaboy

RSC Advances, 2014, 4(99), 56128–56131

DOI 10.1039/c4ra11635f Open PDF

Restricted20 citations

An experimental and theoretical study of the kinetics and mechanism of hydroxyl radical reaction with 2-aminopyrimidine

Kavanal P. Prasanthkumar, Juan Raúl Alvarez-Idaboy

RSC Advances, 2014, 4(27), 14157

DOI 10.1039/c4ra00811a

Restricted11 citations

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

Cristina Iuga, Corina Solís, Juan Raúl Alvarez-Idaboy, Miguel Ángel Martínez, M.A. Mondragón, Annik Vivier‐Bunge

Journal of Molecular Modeling, 2014, 20(5), 2186

DOI 10.1007/s00894-014-2186-8

OpenOther1 citations

A real time immunoassay in alumina membranes

Juan Raúl Alvarez-Idaboy, Laura Solá, Marina Cretich, Marcus J. Swann, K. B. Gylfasson, T. Volden, Marcella Chiari, Daniel A. Hill

2014, 29, 1760–1763

DOI 10.1109/icsens.2014.6985365 Open PDF

2013

Restricted446 citations

A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity

Annia Galano, Juan Raúl Alvarez-Idaboy

Journal of Computational Chemistry, 2013, 34(28), 2430–2445

DOI 10.1002/jcc.23409

Restricted109 citations

Piceatannol, a better peroxyl radical scavenger than resveratrol

Moises Cordova-Gomez, Annia Galano, Juan Raúl Alvarez-Idaboy

RSC Advances, 2013, 3(43), 20209

DOI 10.1039/c3ra42923g

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

Manuel E. Medina, Cristina Iuga, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2013, 15(31), 13137

DOI 10.1039/c3cp51644j

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

Manuel E. Medina, Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2013, 16(3), 1197–1207

DOI 10.1039/c3cp53889c

Restricted18 citations

Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?

Lino Reyes, Inés Nicolás-Vázquez, Nelaine Mora‐Diez, Juan Raúl Alvarez-Idaboy

The Journal of Organic Chemistry, 2013, 78(6), 2327–2335

DOI 10.1021/jo302390r

Restricted4 citations

Theoretical study of the complex reaction of O(3P) with trans-2-butene

Boulanouar Messaoudı, Sidi Mohamed Mekelleche, Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez

Theoretical Chemistry Accounts, 2013, 132(6)

DOI 10.1007/s00214-013-1366-4

2012

Restricted274 citations

Antioxidant Activity of trans -Resveratrol toward Hydroxyl and Hydroperoxyl Radicals: A Quantum Chemical and Computational Kinetics Study

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Nino Russo

The Journal of Organic Chemistry, 2012, 77(8), 3868–3877

DOI 10.1021/jo3002134

Restricted107 citations

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

Juan Raúl Alvarez-Idaboy, Annia Galano

The Journal of Physical Chemistry B, 2012, 116(31), 9316–9325

DOI 10.1021/jp303116n

Restricted88 citations

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

Jorge Rafael León‐Carmona, Juan Raúl Alvarez-Idaboy, Annia Galano

Physical Chemistry Chemical Physics, 2012, 14(36), 12534

DOI 10.1039/c2cp40651a

Restricted52 citations

A quantum chemical study on the free radical scavenging activity of tyrosol and hydroxytyrosol

Annia Galano, Juan Raúl Alvarez-Idaboy, Misaela Francisco‐Márquez, Manuel E. Medina

Theoretical Chemistry Accounts, 2012, 131(3)

DOI 10.1007/s00214-012-1173-3

Restricted47 citations

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

Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2012, 14(36), 12476

DOI 10.1039/c2cp40799j

Restricted46 citations

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

Annia Galano, Jorge Rafael León‐Carmona, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry B, 2012, 116(24), 7129–7137

DOI 10.1021/jp302810w

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Molecular Description of Indigo Oxidation Mechanisms Initiated by OH and OOH Radicals

Cristina Iuga, Elba Ortíz, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2012, 116(14), 3643–3651

DOI 10.1021/jp211493k

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Mechanisms and rate constants in the atmospheric oxidation of saturated esters by hydroxyl radicals: A theoretical study

Moises Cordova-Gomez, Cristina Iuga, Juan Raúl Alvarez-Idaboy

International Journal of Quantum Chemistry, 2012, 112(21), 3508–3515

DOI 10.1002/qua.24149

Restricted12 citations

Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study

Alexander Pérez de la Luz, Cristina Iuga, Juan Raúl Alvarez-Idaboy, Elba Ortíz, Annik Vivier‐Bunge

International Journal of Quantum Chemistry, 2012, 112(21), 3525–3534

DOI 10.1002/qua.24159

Restricted9 citations

Influence of the methylation degree on the rate constants of the •OH addition to alkenes and its temperature dependence

Romina Castañeda‐Arriaga, Juan Raúl Alvarez-Idaboy

International Journal of Quantum Chemistry, 2012, 112(21), 3479–3483

DOI 10.1002/qua.24109

Open

Special Issue: Mexican Theoretical Physical Chemistry Meetings

Juan Raúl Alvarez-Idaboy, Marcelo Enrique Galvan, Alberto Vela, Claudio Marcelo Zicovich-Wilson

International Journal of Quantum Chemistry, 2012, 112(21), 3439–3440

DOI 10.1002/qua.24324 Open PDF

2011

Restricted179 citations

Glutathione: mechanism and kinetics of its non-enzymatic defense action against free radicals

Annia Galano, Juan Raúl Alvarez-Idaboy

RSC Advances, 2011, 1(9), 1763

DOI 10.1039/c1ra00474c

Open142 citations

ROS Initiated Oxidation of Dopamine under Oxidative Stress Conditions in Aqueous and Lipidic Environments

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

The Journal of Physical Chemistry B, 2011, 115(42), 12234–12246

DOI 10.1021/jp206347u Open PDF

Restricted94 citations

Mechanism and kinetics studies on the antioxidant activity of sinapinic acid

Annia Galano, Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2011, 13(23), 11199

DOI 10.1039/c1cp20722a

Restricted90 citations

Canolol: A Promising Chemical Agent against Oxidative Stress

Annia Galano, Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry B, 2011, 115(26), 8590–8596

DOI 10.1021/jp2022105

Restricted72 citations

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

Annia Galano, Juan Raúl Alvarez-Idaboy, Misaela Francisco‐Márquez

The Journal of Physical Chemistry B, 2011, 115(44), 13101–13109

DOI 10.1021/jp208315k

Restricted66 citations

On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Theoretical Chemistry Accounts, 2011, 129(2), 209–217

DOI 10.1007/s00214-011-0921-0

Restricted62 citations

Mechanism and Kinetics of the Water-Assisted Formic Acid + OH Reaction under Tropospheric Conditions

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2011, 115(20), 5138–5146

DOI 10.1021/jp201517p

Restricted36 citations

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

Perla D. Maldonado, Juan Raúl Alvarez-Idaboy, Adriana Aguilar-González, Alfonso Lira‐Rocha, Helgi Helene Jung-Cook, Omar Noel Medina‐Campos, José Pedraza‐Chaverrí, Annia Galano

The Journal of Physical Chemistry B, 2011, 115(45), 13408–13417

DOI 10.1021/jp208233f

Restricted21 citations

Hydrolysis of a Chlorambucil Analogue. A DFT study.

Flor P. Pineda, Joaquín Ortega‐Castro, Juan Raúl Alvarez-Idaboy, Juan Frau, B. M. Cabrera, JuánCarlos Ramírez, Josefa Donoso, Francisco Javier Jimenez Muñoz

The Journal of Physical Chemistry A, 2011, 115(11), 2359–2366

DOI 10.1021/jp111202p

2010

Restricted116 citations

Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Lino Reyes, Annik Vivier‐Bunge

The Journal of Physical Chemistry Letters, 2010, 1(20), 3112–3115

DOI 10.1021/jz101218n

Restricted59 citations

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

Tingting Gao, Jean M. Andino, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2010, 12(33), 9830

DOI 10.1039/c003386c

Restricted42 citations

Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

Cristina Iuga, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Chemical Physics Letters, 2010, 501(1-3), 11–15

DOI 10.1016/j.cplett.2010.10.043

Restricted20 citations

Mechanism and Branching Ratios of Hydroxy Ethers + •OH Gas phase Reactions: Relevance of H Bond Interactions

Annia Galano, Juan Raúl Alvarez-Idaboy, Misaela Francisco‐Márquez

The Journal of Physical Chemistry A, 2010, 114(28), 7525–7536

DOI 10.1021/jp103575f

2009

Restricted154 citations

Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values

Juan Raúl Alvarez-Idaboy, Annia Galano

Theoretical Chemistry Accounts, 2009, 126(1-2), 75–85

DOI 10.1007/s00214-009-0676-z

Restricted128 citations

Guanosine + OH Radical Reaction in Aqueous Solution: A Reinterpretation of the UV−vis Data Based on Thermodynamic and Kinetic Calculations

Annia Galano, Juan Raúl Alvarez-Idaboy

Organic Letters, 2009, 11(22), 5114–5117

DOI 10.1021/ol901862h

Restricted117 citations

OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

Claudia Zavala‐Oseguera, Juan Raúl Alvarez-Idaboy, Gabriel Merino, Annia Galano

The Journal of Physical Chemistry A, 2009, 113(50), 13913–13920

DOI 10.1021/jp906144d

Restricted96 citations

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

Aidee Vega-Rodríguez, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2009, 11(35), 7649

DOI 10.1039/b906692f

Restricted79 citations

The Baeyer–Villiger reaction: solvent effects on reaction mechanisms

Nelaine Mora‐Diez, Samantha N. Keller, Juan Raúl Alvarez-Idaboy

Organic & Biomolecular Chemistry, 2009, 7(18), 3682

DOI 10.1039/b906058h

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

Annia Galano, Juan Raúl Alvarez-Idaboy

ChemInform, 2009, 40(5)

DOI 10.1002/chin.200905267

2008

Restricted61 citations

Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions

Víctor Hugo Uc, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2008, 112(33), 7608–7615

DOI 10.1021/jp8026258

Restricted54 citations

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

Annia Galano, Juan Raúl Alvarez-Idaboy

Journal of Chemical Theory and Computation, 2008, 4(2), 322–327

DOI 10.1021/ct7002786

Restricted27 citations

Substituent effects in the Baeyer–Villiger reaction of acetophenones: a theoretical study

Lino Reyes, Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez

Journal of Physical Organic Chemistry, 2008, 22(7), 643–649

DOI 10.1002/poc.1500

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

Annia Galano, Juan Raúl Alvarez-Idaboy

Advances in quantum chemistry, 2008, 245–274

DOI 10.1016/s0065-3276(07)00212-2

Restricted12 citations

Quantum chemistry and TST study of the mechanism and kinetics of the butadiene and isoprene reactions with mercapto radicals

Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

Chemical Physics, 2008, 344(3), 273–280

DOI 10.1016/j.chemphys.2008.01.024

2007

Restricted117 citations

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

Juan Raúl Alvarez-Idaboy, Lino Reyes, Nelaine Mora‐Diez

Organic & Biomolecular Chemistry, 2007, 5(22), 3682

DOI 10.1039/b712608e

Restricted36 citations

Reinvestigating the Role of Multiple Hydrogen Transfers in Baeyer−Villiger Reactions

Juan Raúl Alvarez-Idaboy, Lino Reyes

The Journal of Organic Chemistry, 2007, 72(17), 6580–6583

DOI 10.1021/jo070956t

Restricted30 citations

Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions

Annia Galano, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Theoretical Chemistry Accounts, 2007, 118(3), 597–606

DOI 10.1007/s00214-007-0353-z

2006

RestrictedOther176 citations

A new approach to counterpoise correction to BSSE

Annia Galano, Juan Raúl Alvarez-Idaboy

Journal of Computational Chemistry, 2006, 27(11), 1203–1210

DOI 10.1002/jcc.20438

Restricted98 citations

A New Specific Mechanism for the Acid Catalysis of the Addition Step in the Baeyer−Villiger Rearrangement

Juan Raúl Alvarez-Idaboy, Lino Reyes, Julián Cruz‐Borbolla

Organic Letters, 2006, 8(9), 1763–1765

DOI 10.1021/ol060261z

Restricted74 citations

Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene

Víctor Hugo Uc, Juan Raúl Alvarez-Idaboy, Annia Galano, Isidoro García‐Cruz, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2006, 110(33), 10155–10162

DOI 10.1021/jp062775l

Restricted20 citations

Isopropylcyclopropane + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach

Annia Galano, Armando Cruz‐Torres, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry A, 2006, 110(5), 1917–1924

DOI 10.1021/jp056117x

Restricted9 citations

Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions

Annia Galano, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Journal of Chemical Education, 2006, 83(3), 481

DOI 10.1021/ed083p481

2005

Open24 citations

The Baeyer-Villiger reaction of 23-oxosapogenins

Martín A. Iglesias‐Arteaga, Gustavo A. Velázquez-Huerta, J.M. Mendez-Stivalet, Annia Galano, Juan Raúl Alvarez-Idaboy

ARKIVOC, 2005, 2005(6), 109–126

DOI 10.3998/ark.5550190.0006.609 Open PDF

Restricted22 citations

A Possible Mechanism for Furan Formation in the Tropospheric Oxidation of Dienes

Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

Environmental Science & Technology, 2005, 39(22), 8797–8802

DOI 10.1021/es0500714

Restricted14 citations

Kinetics and mechanism of the β-alanine + OH gas phase reaction: A quantum mechanical approach

Armando Cruz‐Torres, Annia Galano, Juan Raúl Alvarez-Idaboy

Physical Chemistry Chemical Physics, 2005, 8(2), 285–292

DOI 10.1039/b507101a

Open12 citations

Ab initio study of ß-alanine conformers in gas phase

Annia Galano, Juan Raúl Alvarez-Idaboy

ARKIVOC, 2005, 2005(6), 7–18

DOI 10.3998/ark.5550190.0006.602 Open PDF

2004

Restricted72 citations

Glycolaldehyde + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Ma. Esther Ruiz‐Santoyo, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2004, 109(1), 169–180

DOI 10.1021/jp047490s

Restricted58 citations

Mechanism and Kinetics of the Reaction of OH Radicals with Glyoxal and Methylglyoxal: A Quantum Chemistry+CVT/SCT Approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Ma. Esther Ruiz‐Santoyo, Annik Vivier‐Bunge

ChemPhysChem, 2004, 5(9), 1379–1388

DOI 10.1002/cphc.200400127

Restricted56 citations

Structure−Reactivity Relationship in Ketones + OH Reactions: A Quantum Mechanical and TST Approach

Juan Raúl Alvarez-Idaboy, Armando Cruz‐Torres, Annia Galano, Ma. Esther Ruiz‐Santoyo

The Journal of Physical Chemistry A, 2004, 108(14), 2740–2749

DOI 10.1021/jp036795o

Restricted34 citations

Quantum chemical and conventional TST calculations of rate constants for the OH+alkane reaction

Graciela Bravo‐Pérez, Juan Raúl Alvarez-Idaboy, Annia Galano, Armando Cruz‐Torres

Chemical Physics, 2004, 310(1-3), 213–223

DOI 10.1016/j.chemphys.2004.10.031

Restricted22 citations

On the role of s-cis conformers in the reaction of dienes with OH radicals

Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

Physical Chemistry Chemical Physics, 2004, 6(9), 2237–2244

DOI 10.1039/b314003b

Restricted14 citations

A theoretical investigation of the mechanism of the NO3 addition to alkenes

Rocío Cartas-Rosado, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

Journal of Molecular Structure THEOCHEM, 2004, 684(1-3), 51–59

DOI 10.1016/j.theochem.2004.07.012

Restricted13 citations

Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics

Annia Galano, Juan Raúl Alvarez-Idaboy, Esther Agacino‐Valdés, Ma. Esther Ruiz‐Santoyo

Journal of Molecular Structure THEOCHEM, 2004, 676(1-3), 97–103

DOI 10.1016/j.theochem.2004.03.004

2003

Restricted57 citations

Theoretical study of the initial reaction between OH and isoprene in tropospheric conditions

Misaela Francisco‐Márquez, Juan Raúl Alvarez-Idaboy, Annia Galano, Annik Vivier‐Bunge

Physical Chemistry Chemical Physics, 2003, 5(7), 1392–1399

DOI 10.1039/b211185c

Restricted21 citations

Kinetics and mechanism of the gas‐phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Armando Cruz‐Torres, Ma. Esther Ruiz‐Santoyo

International Journal of Chemical Kinetics, 2003, 35(5), 212–221

DOI 10.1002/kin.10117

Restricted20 citations

Rate coefficients and mechanism of the gas phase OH hydrogen abstraction reaction from serine: a quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Armando Cruz‐Torres, Ma. Esther Ruiz‐Santoyo

Journal of Molecular Structure THEOCHEM, 2003, 629(1-3), 165–174

DOI 10.1016/s0166-1280(03)00140-4

2002

Restricted122 citations

Gas phase reactions of C 1 –C 4 alcohols with the OH radical: A quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Graciela Bravo‐Pérez, Ma. Esther Ruiz‐Santoyo

Physical Chemistry Chemical Physics, 2002, 4(19), 4648–4662

DOI 10.1039/b205630e

Restricted80 citations

Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid: A Quantum Mechanical Approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Ma. Esther Ruiz‐Santoyo, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2002, 106(41), 9520–9528

DOI 10.1021/jp020297i

Restricted56 citations

Quantum Chemical and Conventional Transition-State Theory Calculations of Rate Constants for the NO3 + Alkane Reaction

Graciela Bravo‐Pérez, Juan Raúl Alvarez-Idaboy, Armando Cruz‐Torres, Ma. Esther Ruíz

The Journal of Physical Chemistry A, 2002, 106(18), 4645–4650

DOI 10.1021/jp013876g

Restricted32 citations

Mechanism and rate coefficients of the gas phase OH hydrogen abstraction reaction from asparagine: a quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Graciela Bravo‐Pérez, Ma. Esther Ruiz‐Santoyo

Journal of Molecular Structure THEOCHEM, 2002, 617(1-3), 77–86

DOI 10.1016/s0166-1280(02)00388-3

2001

Restricted269 citations

On the Importance of Prereactive Complexes in Molecule−Radical Reactions: Hydrogen Abstraction from Aldehydes by OH

Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez, Russell Jaye Boyd, Annik Vivier‐Bunge

Journal of the American Chemical Society, 2001, 123(9), 2018–2024

DOI 10.1021/ja003372g

Restricted71 citations

Rate Constant Dependence on the Size of Aldehydes in the NO3 + Aldehydes Reaction. An Explanation via Quantum Chemical Calculations and CTST

Juan Raúl Alvarez-Idaboy, Annia Galano, Graciela Bravo‐Pérez, Ma. Esther Ruíz

Journal of the American Chemical Society, 2001, 123(34), 8387–8395

DOI 10.1021/ja010693z

Restricted60 citations

OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Luís A. Montero, Annik Vivier‐Bunge

Journal of Computational Chemistry, 2001, 22(11), 1138–1153

DOI 10.1002/jcc.1073

Restricted50 citations

A Quantum Chemical and TST Study of the OH Hydrogen-Abstraction Reaction from Substituted Aldehydes: FCHO and ClCHO

Nelaine Mora‐Diez, Juan Raúl Alvarez-Idaboy, Russell Jaye Boyd

The Journal of Physical Chemistry A, 2001, 105(39), 9034–9039

DOI 10.1021/jp011472i

Restricted9 citations

Evidence of A Possible Cycloaddition Channel in the Ethene + NO3 Reaction

Rocío Cartas-Rosado, María Esther Ruiz Santoyo, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

The Journal of Physical Chemistry A, 2001, 105(40), 9222–9230

DOI 10.1021/jp011631y

Restricted8 citations

A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution

L. Bounaim, Nadine J. Smeyers, Raúl Gonzalez‐Jonte, Juan Raúl Alvarez-Idaboy, A. Ezzamarty, Yves Gabriel Smeyers

Journal of Molecular Structure THEOCHEM, 2001, 539(1-3), 233–243

DOI 10.1016/s0166-1280(00)00793-4

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OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

Annia Galano, Juan Raúl Alvarez-Idaboy, Luís A. Montero, Annik Vivier‐Bunge

Journal of Computational Chemistry, 2001, 22(11), 1138–1153

DOI 10.1002/jcc.1073.abs

2000

Restricted242 citations

A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition To Substituted Ethenes

Juan Raúl Alvarez-Idaboy, Nelaine Mora‐Diez, Annik Vivier‐Bunge

Journal of the American Chemical Society, 2000, 122(15), 3715–3720

DOI 10.1021/ja993693w

Restricted11 citations

Reaction mechanism of the acyl-enzyme formation in β-lactam hydrolysis by means of quantum chemical modeling

Juan Raúl Alvarez-Idaboy, Raúl Gonzalez‐Jonte, Alfonso Hernández‐Laguna, Yves Gabriel Smeyers

Journal of Molecular Structure THEOCHEM, 2000, 504(1-3), 13–28

DOI 10.1016/s0166-1280(00)00351-1

Restricted11 citations

Determination of parameters in 0-1 emulsion polymerization

Francisco López‐Serrano, C.R. Fernández, Julieta Puig, Juan Raúl Alvarez-Idaboy

Macromolecular Symposia, 2000, 150(1), 59–64

DOI 10.1002/1521-3900(200002)150:1<59::aid-masy59>3.0.co;2-9

1999

Restricted52 citations

Mechanism of the OH-propene-O2 reaction: Anabinitio study

Irina D�az-Acosta, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

International Journal of Chemical Kinetics, 1999, 31(1), 29–36

DOI 10.1002/(sici)1097-4601(1999)31:1<29::aid-kin4>3.0.co;2-n

Restricted26 citations

Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes

Isidoro Garc�a-Cruz, Ma. Esther Ruiz‐Santoyo, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Journal of Computational Chemistry, 1999, 20(8), 845–856

DOI 10.1002/(sici)1096-987x(199906)20:8<845::aid-jcc9>3.0.co;2-3

Restricted24 citations

Solvent effects on the rate of polymerization of 2-hydroxyethyl methacrylate photoinitiated with aliphatic azo compounds

Juan Raúl Alvarez-Idaboy, Maria Victoria Encinas, Eduardo A Lissi

Macromolecular Chemistry and Physics, 1999, 200(10), 2411–2415

DOI 10.1002/(sici)1521-3935(19991001)200:10<2411::aid-macp2411>3.0.co;2-g

Restricted5 citations

Mechanism of the OH–propene–O2 reaction: An ab initio study

Irina Díaz‐Acosta, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

International Journal of Chemical Kinetics, 1999, 31(1), 29–36

DOI 10.1002/(sici)1097-4601(1999)31:1<29::aid-kin4>3.3.co;2-e

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Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes

Isidoro García‐Cruz, M. E. Ruiz–Santoyo, Juan Raúl Alvarez-Idaboy, Annik Vivier‐Bunge

Journal of Computational Chemistry, 1999, 20(8), 845

DOI 10.1002/(sici)1096-987x(199906)20:8<845::aid-jcc9>3.3.co;2-v

1998

Restricted47 citations

Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere

Juan Raúl Alvarez-Idaboy, Irina D�az-Acosta, Annik Vivier‐Bunge

Journal of Computational Chemistry, 1998, 19(8), 811–819

DOI 10.1002/(sici)1096-987x(199806)19:8<811::aid-jcc1>3.0.co;2-s

Restricted21 citations

Effect of the initiator absorbance on the transition-metal complex photoinitiated polymerization

Juan Raúl Alvarez-Idaboy, Eduardo A Lissi, Maria Victoria Encinas

Journal of Polymer Science Part A Polymer Chemistry, 1998, 36(1), 207–208

DOI 10.1002/(sici)1099-0518(19980115)36:1<207::aid-pola25>3.0.co;2-m

Restricted12 citations

Microemulsion Polymerization of Methyl Methacrylate Photoinitiated by Symmetrical Azocompounds of Different Hydrophobicity

Maria Victoria Encinas, Eduardo A Lissi, A. M. Rufs, Juan Raúl Alvarez-Idaboy

Langmuir, 1998, 14(20), 5691–5694

DOI 10.1021/la960941i

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Nonrigidity of molecules in solvent and its impact on infrared spectrum: substituted phenols and trimethylamine N-oxide. I.

Juan Raúl Alvarez-Idaboy, Eugene S. Kryachko

Journal of Molecular Structure THEOCHEM, 1998, 433(1-3), 263–278

DOI 10.1016/s0166-1280(98)00032-3

1997

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Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study

Nessima Salhi‐Benachenhou, Juan Raúl Alvarez-Idaboy, Sten Lunell, Leif A. Eriksson

Theoretical Chemistry Accounts, 1997, 97(1-4), 277–282

DOI 10.1007/s002140050262

Open

Model Calculations of Matrix Effects on the Conversion of Propene Radical Cations into Allyl Radicals in Halocarbon Matrices.

Nessima Salhi‐Benachenhou, Juan Raúl Alvarez-Idaboy, Sten Lunell, Markku A. Leskelä, Enn Mellikov, Lauri Niinistö, Stenbjörn Styring, Cecilia Tommos, Kurt Warncke, Bryan R. Wood

Acta chemica Scandinavica/Acta chemica Scandinavica. B, Organic chemistry and biochemistry/Acta chemica Scandinavica. A, Physical and inorganic chemistry/Acta chemica Scandinavica. Series B. Organic chemistry and biochemistry/Acta chemica Scandinavica. Series A, Physical and inorganic chemistry, 1997, 51, 242–248

DOI 10.3891/acta.chem.scand.51-0242 Open PDF

1996

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Deactivation of Pyrene Derivatives by Nitroxides in AOT Reverse Micelles. Dependence of Quenching Efficiency on the Probe and Quencher Location in the Microaggregates

Juan Raúl Alvarez-Idaboy, Eduardo A Lissi, Maria Victoria Encinas

Langmuir, 1996, 12(7), 1738–1743

DOI 10.1021/la950238e

1995

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MNDO calculations on the reactivity of furan compounds towards polymeric radicals

JoséA. Paz, Jacques Rieumont, Luís A. Montero, Juan Raúl Alvarez-Idaboy

Polymer, 1995, 36(26), 5011–5013

DOI 10.1016/0032-3861(96)81629-6

1994

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Theoretical Model of Furan and 2-Furancarboxaldehyde. The Molecular Structure and Vibrational Spectra, Including Isotopic Effects

Luís A. Montero, Raúl Gonzalez‐Jonte, Lourdes A. Dı́az, Juan Raúl Alvarez-Idaboy

The Journal of Physical Chemistry, 1994, 98(22), 5607–5613

DOI 10.1021/j100073a005

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FLUORESCENCE QUENCHING OF PYRENE DERIVATIVES BY NITROXIDES IN MICROHETEROGENEOUS SYSTEMS

Maria Victoria Encinas, Eduardo A Lissi, Juan Raúl Alvarez-Idaboy

Photochemistry and Photobiology, 1994, 59(1), 30–34

DOI 10.1111/j.1751-1097.1994.tb04997.x

Open1 citations

Model Calculations of Base-Catalysed 1,3-Proton Transfer Reactions in Indene-like Systems.

Juan Raúl Alvarez-Idaboy, Sten Lunell, Olle Matsson, Göran Bergson, José A. Ayllón, Gudrun B. Paulsen, Ruby I. Nielsen, Carl Erik Olsen, Christian Marcus Pedersen, Carsten Enggaard Stidsen

DOI 10.3891/acta.chem.scand.48-0423 Open PDF

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ChemInform Abstract: Theoretical Study of Reactions of the 1‐Butene Radical Cation in Frozen Halocarbon Matrices

Juan Raúl Alvarez-Idaboy, Leif A. Eriksson, Sten Lunell

ChemInform, 1994, 25(10)

DOI 10.1002/chin.199410114

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ChemInform Abstract: Theoretical Model of Furan and 2‐Furancarboxaldehyde. The Molecular Structure and Vibrational Spectra, Including Isotopic Effects

Luís A. Montero, Raúl Gonzalez‐Jonte, Lourdes A. Dı́az, Juan Raúl Alvarez-Idaboy

ChemInform, 1994, 25(41)

DOI 10.1002/chin.199441032

1993

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Theoretical investigation of the ethene-ethene radical cation addition reaction

Juan Raúl Alvarez-Idaboy, Leif A. Eriksson, Torbjoern Faengstroem, Sten Lunell

The Journal of Physical Chemistry, 1993, 97(49), 12737–12741

DOI 10.1021/j100151a018

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Theoretical study of reactions of the 1-butene radical cation in frozen halocarbon matrixes

Juan Raúl Alvarez-Idaboy, Leif A. Eriksson, Sten Lunell

The Journal of Physical Chemistry, 1993, 97(49), 12742–12744

DOI 10.1021/j100151a019

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ChemInform Abstract: Application of Theoretical Models to Understand Chemical Reactions: Electrophilic Substitution in Furan

Juan Raúl Alvarez-Idaboy, Luís A. Montero, Ricardo Martínez

ChemInform, 1993, 24(21)

DOI 10.1002/chin.199321308

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ChemInform Abstract: Structure of Molecules: Experiments and Theory

V. S. Mastryukoc, Luís A. Montero, Juan Raúl Alvarez-Idaboy

ChemInform, 1993, 24(21)

DOI 10.1002/chin.199321315

1992

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Theoretical modelling of the electrophilic substitution mechanism in furan

Juan Raúl Alvarez-Idaboy, Luís A. Montero

Journal of Molecular Structure THEOCHEM, 1992, 253, 243–259

DOI 10.1016/0166-1280(92)87111-c

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The site of radical attack at the furan ring from MNDO calculations

JoséA. Paz, Rebeca Vega, Jacques Rieumont, Luís A. Montero, Juan Raúl Alvarez-Idaboy

Macromolecular Theory and Simulations, 1992, 1(2), 99–103

DOI 10.1002/mats.1992.040010205

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Structure of Molecules: Experiments and Theory

V. S. Mastryukoc, Luís A. Montero, Juan Raúl Alvarez-Idaboy

Topics in molecular organization and engineering, 1992, 135–147

DOI 10.1007/978-94-011-2498-0_7

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An Application of Theoretical Models to Understand Chemical Reactions: The Electrophilic Substitution in Furan

Juan Raúl Alvarez-Idaboy, Luís A. Montero, Ricardo Martínez

Topics in molecular organization and engineering, 1992, 71–98

DOI 10.1007/978-94-011-2498-0_4

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Theoretical approach to cationic polymerization of alkenylfurans. II. Ab initio and semiempirical study of relevant steps in the reaction mechanism

Juan Raúl Alvarez-Idaboy, Annia Galano, Luís A. Montero, Ricardo Martínez

Journal of Polymer Science Part A Polymer Chemistry, 1992, 30(12), 2497–2502

DOI 10.1002/pola.1992.080301203

1991

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On the correlation between ionization potentials and bond angles in heterocyclic compounds

Luís A. Montero, Sandra Medina, A. Paneque, Juan Raúl Alvarez-Idaboy, Vladimir S. Mastryukov

Journal of Molecular Structure, 1991, 249(2-4), 305–312

DOI 10.1016/0022-2860(91)85076-f

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Theoretical molecular models in microcomputers

LuisA. Montero, Juan Raúl Alvarez-Idaboy

Journal of Molecular Graphics, 1991, 9(1), 70

DOI 10.1016/0263-7855(91)80091-d

1990

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From PPP ‐ MO theory to all‐valence electron calculations of ionic and excited states in organic molecules

Luís A. Montero, Liz Alfonso, Juan Raúl Alvarez-Idaboy, Eduardo Pérez

International Journal of Quantum Chemistry, 1990, 37(4), 465–483

DOI 10.1002/qua.560370416

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Theoretical model of the electrophilic substitution in pentagonal unsaturated heterocycles

Juan Raúl Alvarez-Idaboy, Diana Cuza, Luís A. Montero, Rita Isoba

Journal of Molecular Structure THEOCHEM, 1990, 209(3-4), 361–372

DOI 10.1016/0166-1280(90)80088-6

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Theoretical approach to cationic polymerization of alkenylfuranes

Juan Raúl Alvarez-Idaboy, Luís A. Montero, Ricardo Martínez

Die Makromolekulare Chemie, 1990, 191(2), 281–287

DOI 10.1002/macp.1990.021910202