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 PDF abierto

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

2025

Abierto1 citas

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 PDF abierto

Restringido1 citas

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

AbiertoOtro

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 PDF abierto

2024

Abierto5 citas

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 PDF abierto

Restringido3 citas

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

AbiertoOtro1 citas

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 PDF abierto

Restringido1 citas

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

Restringido1 citas

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

Abierto18 citas

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 PDF abierto

Restringido9 citas

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

Abierto4 citas

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 PDF abierto

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

2022

Restringido10 citas

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

Restringido10 citas

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

Restringido46 citas

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

Abierto41 citas

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 PDF abierto

Abierto25 citas

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 PDF abierto

Restringido10 citas

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

Restringido5 citas

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

Restringido67 citas

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

Abierto47 citas

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 PDF abierto

Abierto31 citas

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 PDF abierto

Restringido2 citas

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

Abierto289 citas

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 PDF abierto

Restringido131 citas

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

Restringido61 citas

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

Restringido20 citas

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

Restringido18 citas

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

Restringido17 citas

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

Restringido12 citas

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

Abierto10 citas

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 PDF abierto

Restringido

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

Restringido49 citas

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

Restringido36 citas

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

Restringido34 citas

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

Restringido26 citas

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

Restringido23 citas

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

Restringido22 citas

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

Restringido16 citas

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

Abierto15 citas

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 PDF abierto

Restringido5 citas

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

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

AbiertoOtro

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 PDF abierto

2016

AbiertoRevisión375 citas

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 PDF abierto

Restringido155 citas

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

Restringido50 citas

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

Restringido29 citas

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

Restringido13 citas

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

Restringido10 citas

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

Restringido9 citas

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

Abierto9 citas

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 PDF abierto

2015

Restringido71 citas

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

Restringido65 citas

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

Restringido32 citas

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

Restringido30 citas

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

Restringido25 citas

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

Restringido18 citas

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

Restringido17 citas

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

Restringido292 citas

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

Restringido48 citas

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

Restringido47 citas

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

Restringido41 citas

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

Restringido37 citas

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

Abierto29 citas

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 PDF abierto

Restringido20 citas

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

Restringido11 citas

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

AbiertoOtro1 citas

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 PDF abierto

2013

Restringido446 citas

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

Restringido109 citas

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

Restringido72 citas

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

Restringido42 citas

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

Restringido18 citas

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

Restringido4 citas

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

Restringido274 citas

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

Restringido107 citas

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

Restringido88 citas

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

Restringido52 citas

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

Restringido47 citas

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

Restringido46 citas

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

Restringido32 citas

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

Restringido18 citas

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

Restringido12 citas

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

Restringido9 citas

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

Abierto

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 PDF abierto

2011

Restringido179 citas

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

Abierto142 citas

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 PDF abierto

Restringido94 citas

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

Restringido90 citas

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

Restringido72 citas

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

Restringido66 citas

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

Restringido62 citas

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

Restringido36 citas

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

Restringido21 citas

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

Restringido116 citas

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

Restringido59 citas

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

Restringido42 citas

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

Restringido20 citas

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

Restringido154 citas

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

Restringido128 citas

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

Restringido117 citas

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

Restringido96 citas

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

Restringido79 citas

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

Restringido

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

Restringido61 citas

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

Restringido54 citas

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

Restringido27 citas

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

RestringidoCapítulo22 citas

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

Restringido12 citas

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

Restringido117 citas

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

Restringido36 citas

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

Restringido30 citas

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

RestringidoOtro176 citas

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

Restringido98 citas

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

Restringido74 citas

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

Restringido20 citas

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

Restringido9 citas

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

Abierto24 citas

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 PDF abierto

Restringido22 citas

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

Restringido14 citas

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

Abierto12 citas

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 PDF abierto

2004

Restringido72 citas

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

Restringido58 citas

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

Restringido56 citas

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

Restringido34 citas

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

Restringido22 citas

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

Restringido14 citas

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

Restringido13 citas

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

Restringido57 citas

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

Restringido21 citas

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

Restringido20 citas

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

Restringido122 citas

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

Restringido80 citas

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

Restringido56 citas

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

Restringido32 citas

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

Restringido269 citas

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

Restringido71 citas

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

Restringido60 citas

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

Restringido50 citas

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

Restringido9 citas

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

Restringido8 citas

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

Restringido

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

Restringido242 citas

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

Restringido11 citas

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

Restringido11 citas

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

Restringido52 citas

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

Restringido26 citas

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

Restringido24 citas

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

Restringido5 citas

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

Restringido

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

Restringido47 citas

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

Restringido21 citas

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

Restringido12 citas

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

Restringido5 citas

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

Restringido4 citas

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

Abierto

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 PDF abierto

1996

Restringido14 citas

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

Restringido4 citas

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

Restringido24 citas

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

Restringido16 citas

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

Abierto1 citas

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 PDF abierto

Restringido

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

Restringido

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

Restringido16 citas

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

Restringido5 citas

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

Restringido

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

Restringido

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

Restringido6 citas

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

Restringido5 citas

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

RestringidoCapítulo1 citas

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

RestringidoCapítulo1 citas

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

Restringido

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

Restringido10 citas

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

Restringido

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

Restringido25 citas

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

Restringido6 citas

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

Restringido5 citas

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