All Stories

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

    Article • Journal of Molecular Structure, April 2018, Elsevier

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, December 2017, Springer Science + Business Media

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Quantum Chemistry, October 2017, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, September 2017, Elsevier

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • New Journal of Chemistry, January 2017, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Canadian Journal of Chemistry, December 2016, Canadian Science Publishing

    Professor Juan Raul Alvarez-Idaboy

  9. Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy

    Article • Journal of Chemical Information and Modeling, September 2016, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, June 2016, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Chemical Information and Modeling, March 2016, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  12. Food Antioxidants: Chemical Insights at the Molecular Level

    Article • Annual Review of Food Science and Technology, February 2016, Annual Reviews

    Dr Gloria Mazzone, Dr Ruslan R Alvarez, Professor Nino Russo, Professor Juan Raul Alvarez-Idaboy, Dr Annia Galano

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

    Article • Computational and Theoretical Chemistry, February 2016, Elsevier

    Professor Juan Raul Alvarez-Idaboy

  14. Deprotonation routes of anthocyanidins in aqueous solution, pKavalues, and speciation under physiological conditions

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  15. Theoretical study of copper complexes with lipoic and dihydrolipoic acids

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Chemical Information and Modeling, December 2015, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, September 2015, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Molecular Modeling, July 2015, Springer Science + Business Media

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy, Dr Annia Galano

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

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Computational Chemistry, August 2014, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Chemical Information and Modeling, June 2014, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Molecular Modeling, April 2014, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy, Dr Annia Galano

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

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Prasanthkumar K P, Professor Juan Raul Alvarez-Idaboy

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

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Computational Chemistry, August 2013, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, May 2013, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Organic Chemistry, February 2013, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

  35. Piceatannol, a better peroxyl radical scavenger than resveratrol

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy, Dr Annia Galano

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

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

  37. Special Issue: Mexican Theoretical Physical Chemistry Meetings

    Article • International Journal of Quantum Chemistry, September 2012, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, July 2012, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, June 2012, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Quantum Chemistry, May 2012, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Quantum Chemistry, May 2012, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Organic Chemistry, April 2012, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Quantum Chemistry, April 2012, Wiley

    Professor Juan Raul Alvarez-Idaboy

  44. Reactivity Trends in Radical-Molecule Tropospheric Reactions - A Quantum Chemistry and Computational Kinetics Approach

    Article • April 2012, IntechOpen

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, March 2012, Springer Science + Business Media

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, November 2011, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, November 2011, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, October 2011, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

  52. Canolol: A Promising Chemical Agent against Oxidative Stress

    Article • The Journal of Physical Chemistry B, July 2011, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, May 2011, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, March 2011, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • RSC Advances, January 2011, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry Letters, October 2010, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, July 2010, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Jean Andino, Professor Juan Raul Alvarez-Idaboy

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

    Article • Organic Letters, November 2009, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, November 2009, Springer Science + Business Media

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  63. Substituent effects in the Baeyer-Villiger reaction of acetophenones: a theoretical study

    Article • Journal of Physical Organic Chemistry, July 2009, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

  65. The Baeyer–Villiger reaction: solvent effects on reaction mechanisms

    Article • Organic & Biomolecular Chemistry, January 2009, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Chemical Physics, March 2008, Elsevier

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Chemical Theory and Computation, February 2008, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • January 2008, Elsevier

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Organic Chemistry, August 2007, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Theoretical Chemistry Accounts, June 2007, Springer Science + Business Media

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Organic & Biomolecular Chemistry, January 2007, Royal Society of Chemistry

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Organic Letters, April 2006, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Chemical Education, March 2006, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, February 2006, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  77. A new approach to counterpoise correction to BSSE

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Environmental Science & Technology, November 2005, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Chemical Physics, April 2005, Elsevier

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, January 2005, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • ChemPhysChem, September 2004, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Molecular Structure THEOCHEM, September 2004, Elsevier

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Physical Chemistry Chemical Physics, February 2003, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, October 2002, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

  88. Gas phase reactions of C1–C4alcohols with the OH radical: A quantum mechanical approach

    Article • Physical Chemistry Chemical Physics, January 2002, Royal Society of Chemistry

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry A, October 2001, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

  90. Evidence of A Possible Cycloaddition Channel in the Ethene + NO3Reaction

    Article • The Journal of Physical Chemistry A, October 2001, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of the American Chemical Society, August 2001, American Chemical Society (ACS)

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Computational Chemistry, August 2001, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of the American Chemical Society, April 2000, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Computational Chemistry, June 1999, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Chemical Kinetics, January 1999, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • International Journal of Chemical Kinetics, January 1999, Wiley

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Acta Chemica Scandinavica, January 1997, Danish Chemical Society

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, June 1994, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Acta Chemica Scandinavica, January 1994, Danish Chemical Society

    Professor Juan Raul Alvarez-Idaboy

  100. Theoretical investigation of the ethene-ethene radical cation addition reaction

    Article • The Journal of Physical Chemistry B, December 1993, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • The Journal of Physical Chemistry B, December 1993, American Chemical Society (ACS)

    Professor Juan Raul Alvarez-Idaboy

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

    Article • Journal of Polymer Science Part A Polymer Chemistry, November 1992, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy, Luis Alberto Montero Cabrera

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

    Article • January 1992, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

  104. Structure of Molecules: Experiments and Theory

    Article • January 1992, Springer Science + Business Media

    Professor Juan Raul Alvarez-Idaboy

  105. Theoretical modelling of the electrophilic substitution mechanism in furan

    Article • Journal of Molecular Structure THEOCHEM, January 1992, Elsevier

    Professor Juan Raul Alvarez-Idaboy

  106. Theoretical model of the electrophilic substitution in pentagonal unsaturated heterocycles

    Article • Journal of Molecular Structure THEOCHEM, October 1990, Elsevier

    Professor Juan Raul Alvarez-Idaboy