All Stories

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

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Dr Annia Galano

  2. Competitive Gas Phase Reactions for the Production of Isomers C2O2H4. Spectroscopic Constants of Methyl Formate

    Article • The Journal of Physical Chemistry A, November 2019, American Chemical Society (ACS)

    Dr Annia Galano

  3. Detailed Investigation of the Outstanding Peroxyl Radical Scavenging Activity of Two Novel Amino-Pyridinol-Based Compounds

    Article • Journal of Chemical Information and Modeling, July 2019, American Chemical Society (ACS)

    Dr Annia Galano

  4. Chemical Protectors against the Toxic Effects of Paracetamol (Acetaminophen) and Its Meta Analogue: Preventing Protein Arylation

    Article • ACS Omega, December 2018, American Chemical Society (ACS)

    Dr Annia Galano

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

    Article • Journal of Pineal Research, December 2018, Wiley

    Dr Annia Galano

  6. Eyringpy : A program for computing rate constants in the gas phase and in solution

    Article • International Journal of Quantum Chemistry, August 2018, Wiley

    Dr Annia Galano

  7. The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level

    Article • Journal of Molecular Modeling, August 2018, Springer Science + Business Media

    Dr Annia Galano

  8. Melatonin Mitigates Mitochondrial Meltdown: Interactions with SIRT3

    Article • International Journal of Molecular Sciences, August 2018, MDPI AG

    Dr Annia Galano

  9. Scavenging Ability of Homogentisic Acid and Ergosterol toward Free Radicals Derived from Ethanol Consumption

    Article • The Journal of Physical Chemistry B, July 2018, American Chemical Society (ACS)

    Dr Annia Galano

  10. Melatonin and its Metabolites versus Oxidative Stress: From Individual Actions to Collective Protection

    Article • Journal of Pineal Research, June 2018, Wiley

    Dr Annia Galano

  11. Citric acid: A promising copper scavenger

    Article • Computational and Theoretical Chemistry, June 2018, Elsevier

    Dr Annia Galano

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

    Article • Chemistry - A European Journal, May 2018, Wiley

    Dr Annia Galano

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

    Article • International Journal of Quantum Chemistry, May 2018, Wiley

    Dr Annia Galano

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

    Article • The Journal of Physical Chemistry B, May 2018, American Chemical Society (ACS)

    Dr Annia Galano

  15. Synthesis, Characterization, and Solid State Dynamic Studies of a Hydrogen Bond-Hindered Steroidal Molecular Rotor with a Flexible Axis

    Article • The Journal of Organic Chemistry, March 2018, American Chemical Society (ACS)

    Dr Annia Galano

  16. Melatonin: A Versatile Protector against Oxidative DNA Damage

    Article • Molecules, February 2018, MDPI AG

    Dr Annia Galano

  17. Mitochondria: Central Organelles for Melatonin′s Antioxidant and Anti-Aging Actions

    Article • Molecules, February 2018, MDPI AG

    Dr Annia Galano

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

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Dr Annia Galano

  19. 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

  20. A combined theoretical-experimental investigation on the mechanism of lignin pyrolysis: Role of heating rates and residence times

    Article • Journal of Analytical and Applied Pyrolysis, November 2017, Elsevier

    Dr Annia Galano

  21. 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

  22. Melatonin and Related Compounds: Chemical Insights into their Protective Effects Against Oxidative Stress

    Article • Current Organic Chemistry, October 2017, Bentham Science Publishers

    Dr Annia Galano

  23. Systematic Search for Chemical Reactions in Gas Phase Contributing to Methanol Formation in Interstellar Space

    Article • The Journal of Physical Chemistry A, September 2017, American Chemical Society (ACS)

    Dr Annia Galano

  24. 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

  25. Elucidation of the complex deprotonation routes of Changrolin, the antihypertensives LQM-303 and LQM-303b, and their derivatives

    Article • Computational and Theoretical Chemistry, September 2017, Elsevier

    Dr Annia Galano

  26. Melatonin as a mitochondria-targeted antioxidant: one of evolution’s best ideas

    Article • Cellular and Molecular Life Sciences, September 2017, Springer Science + Business Media

    Dr Annia Galano

  27. How to identify promising metal scavengers? d -penicillamine with copper as a study case

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

    Dr Annia Galano

  28. The spontaneous decarboxylation of strong carboxylic acid − carboxylate mixtures and the use of carbon surfaces to trap the released free radicals

    Article • Electrochimica Acta, August 2017, Elsevier

    Dr Annia Galano

  29. Combined experimental–theoretical investigation on the interactions of Diuron with a urea–formaldehyde matrix: implications for its use as an “intelligent pesticide”

    Article • Chemical Papers, July 2017, Springer Science + Business Media

    Dr Annia Galano

  30. Exploring Chemical Routes Relevant to the Toxicity of Paracetamol and Its meta-Analogue at a Molecular Level

    Article • Chemical Research in Toxicology, May 2017, American Chemical Society (ACS)

    Dr Annia Galano

  31. 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

  32. 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

  33. 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

  34. Direct and cluster-assisted dehydrogenation of methane by Nb+ and Ta+: a theoretical investigation

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

    Dr Annia Galano

  35. Phenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative Stress

    Article • Molecules, October 2016, MDPI AG

    Dr Annia Galano

  36. Silicon-Doped Carbon Nanotubes: Promising CO2/N2 Selective Agents for Sequestering Carbon Dioxide

    Article • The Journal of Physical Chemistry C, October 2016, American Chemical Society (ACS)

    Dr Annia Galano

  37. 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

  38. Numerical test of SAC-CI methods for calculating vertical ionization energies

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

    Dr Annia Galano

  39. A first principles investigation on the electron donor ability of synthetic melatonin derivatives: implications for their antioxidant activity

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

    Dr Annia Galano

  40. NEW INSIGTHS ON THE KINETICS AND MECHANISM OF THE ELECTROCHEMICAL OXIDATION OF DICLOFENAC IN NEUTRAL AQUEOUS MEDIUM

    Article • Electrochimica Acta, May 2016, Elsevier

    Dr Annia Galano

  41. 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

  42. 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

  43. Antioxidants vs. oxidative stress: Insights from computation

    Article • Computational and Theoretical Chemistry, February 2016, Elsevier

    Dr Annia Galano

  44. Anthranilic acid as a secondary antioxidant: Implications to the inhibition of OH production and the associated oxidative stress

    Article • Computational and Theoretical Chemistry, February 2016, Elsevier

    Dr Annia Galano

  45. A deeper insight on the radical scavenger activity of two simple coumarins toward OOH radical

    Article • Computational and Theoretical Chemistry, February 2016, Elsevier

    Dr Annia Galano

  46. The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds

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

    Dr Ruslan R Alvarez, Dr Annia Galano

  47. Theoretical and experimental studies of highly active graphene nanosheets to determine catalytic nitrogen sites responsible for the oxygen reduction reaction in alkaline media

    Article • Journal of Materials Chemistry A, January 2016, Royal Society of Chemistry

    Dr Annia Galano

  48. Computational-aided design of melatonin analogues with outstanding multifunctional antioxidant capacity

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

    Dr Annia Galano

  49. 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

  50. A combined experimental–theoretical study of the acid–base behavior of mangiferin: implications for its antioxidant activity

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

    Dr Annia Galano

  51. Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies

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

    Dr Annia Galano

  52. 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

  53. 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

  54. Melatonin: an ancient molecule that makes oxygen metabolically tolerable

    Article • Journal of Pineal Research, September 2015, Wiley

    Dr Annia Galano

  55. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules

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

    Dr Annia Galano

  56. 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

  57. N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin

    Article • The Journal of Physical Chemistry B, June 2015, American Chemical Society (ACS)

    Dr Ruslan R Alvarez, Dr Annia Galano

  58. Phytomelatonin: Assisting Plants to Survive and Thrive

    Article • Molecules, April 2015, MDPI AG

    Dr Annia Galano

  59. Theoretical study on the oxidative damage to cholesterol induced by peroxyl radicals

    Article • Journal of Physical Organic Chemistry, April 2015, Wiley

    Dr Annia Galano

  60. Non-isothermal pyrolysis of pectin: A thermochemical and kinetic approach

    Article • Journal of Analytical and Applied Pyrolysis, March 2015, Elsevier

    Dr Annia Galano

  61. Adrenaline and Noradrenaline: Protectors against Oxidative Stress or Molecular Targets?

    Article • The Journal of Physical Chemistry B, February 2015, American Chemical Society (ACS)

    Dr Ruslan R Alvarez, Dr Annia Galano

  62. 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

  63. Synthesis of new ZnS–Bipy based hybrid organic–inorganic materials for photocatalytic reduction of 4-nitrophenol

    Article • New Journal of Chemistry, January 2015, Royal Society of Chemistry

    Dr Annia Galano

  64. Antioxidant properties of several coumarin–chalcone hybrids from theoretical insights

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

    Dr Annia Galano

  65. Melatonin and its metabolites as copper chelating agents and their role in inhibiting oxidative stress: a physicochemical analysis

    Article • Journal of Pineal Research, December 2014, Wiley

    Dr Annia Galano

  66. Melatonin reduces lipid peroxidation and membrane viscosity

    Article • Frontiers in Physiology, October 2014, Frontiers

    Dr Annia Galano

  67. Melatonin: Exceeding Expectations

    Article • Physiology, September 2014, American Physiological Society

    Dr Annia Galano

  68. Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

    Article • The Journal of Physical Chemistry A, August 2014, American Chemical Society (ACS)

    Dr Annia Galano

  69. 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

  70. Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory

    Article • The Journal of Physical Chemistry B, August 2014, American Chemical Society (ACS)

    Dr Annia Galano

  71. New Free Radicals to Measure Antiradical Capacity: A Theoretical Study

    Article • The Journal of Physical Chemistry B, August 2014, American Chemical Society (ACS)

    Dr Annia Galano

  72. The mechanism of mediated oxidation of carboxylates with ferrocene as redox catalyst in absence of grafting effects. An experimental and theoretical approach

    Article • Electrochimica Acta, August 2014, Elsevier

    Dr Annia Galano

  73. On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules

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

    Dr Annia Galano

  74. Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment

    Article • The Journal of Physical Chemistry A, July 2014, American Chemical Society (ACS)

    Dr Annia Galano

  75. Ellagic Acid: An Unusually Versatile Protector against Oxidative Stress

    Article • Chemical Research in Toxicology, May 2014, American Chemical Society (ACS)

    Dr Annia Galano

  76. 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

  77. Cyclic 3-hydroxymelatonin, a key metabolite enhancing the peroxyl radical scavenging activity of melatonin

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

    Dr Annia Galano

  78. 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

  79. Spectro-electrochemical and DFT study of tenoxicam metabolites formed by electrochemical oxidation

    Article • Electrochimica Acta, November 2013, Elsevier

    Dr Annia Galano

  80. Deprotonation Mechanism and Acidity Constants in Aqueous Solution of Flavonols: a Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry B, October 2013, American Chemical Society (ACS)

    Dr Ruslan R Alvarez, Dr Annia Galano

  81. 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

  82. Cis Carotenoids: Colorful Molecules and Free Radical Quenchers

    Article • The Journal of Physical Chemistry B, April 2013, American Chemical Society (ACS)

    Dr Annia Galano

  83. On the hydroperoxyl radical scavenging activity of two Edaravone derivatives: mechanism and kinetics

    Article • Journal of Physical Organic Chemistry, January 2013, Wiley

    Dr Annia Galano

  84. A physicochemical examination of the free radical scavenging activity of Trolox: mechanism, kinetics and influence of the environment

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

    Dr Annia Galano

  85. Self-decarboxylation of trichloroacetic acid redox catalyzed by trichloroacetate ions in acetonitrile solutions

    Article • Organic & Biomolecular Chemistry, January 2013, Royal Society of Chemistry

    Dr Annia Galano

  86. 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

  87. Correlation between Hydrogen Bonding Association Constants in Solution with Quantum Chemistry Indexes: The Case of Successive Association between Reduced Species of Quinones and Methanol

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

    Dr Annia Galano

  88. On the free radical scavenging activities of melatonin's metabolites, AFMK and AMK

    Article • Journal of Pineal Research, September 2012, Wiley

    Dr Annia Galano

  89. On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution

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

    Dr Annia Galano

  90. 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

  91. 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

  92. A novel azocompound, 2-(4-phenylazoaniline)-4-phenylphenol: Spectroscopic and quantum-chemical approach

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

    Dr Annia Galano

  93. 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

  94. Free radical scavenging activity of caffeine's metabolites

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

    Dr Annia Galano

  95. First principles calculations of pKavalues of amines in aqueous solution: Application to neurotransmitters

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

    Dr Annia Galano

  96. On the•OH and•OOH scavenging activity of 3-methyl-1-pyridin-2-yl-5-pyrazolone: Comparisons with its parent compound, edaravone

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

    Dr Annia Galano

  97. 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

  98. On the Outstanding Antioxidant Capacity of Edaravone Derivatives through Single Electron Transfer Reactions

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

    Dr Annia Galano

  99. Capsaicin, a Tasty Free Radical Scavenger: Mechanism of Action and Kinetics

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

    Dr Annia Galano

  100. 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

  101. 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

  102. Xanthones as antioxidants: A theoretical study on the thermodynamics and kinetics of the single electron transfer mechanism

    Article • Food & Function, January 2012, Royal Society of Chemistry

    Dr Annia Galano

  103. Electrochemical characterization of tenoxicam using a bare carbon paste electrode under stagnant and forced convection conditions

    Article • Electrochimica Acta, January 2012, Elsevier

    Dr Annia Galano

  104. Uric and 1-Methyluric Acids: Metabolic Wastes or Antiradical Protectors?

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

    Dr Annia Galano

  105. 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

  106. 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

  107. Free Radical Scavenger Properties of α-Mangostin: Thermodynamics and Kinetics of HAT and RAF Mechanisms

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

    Dr Annia Galano

  108. Ionization Energies, Proton Affinities, and pKaValues of a Large Series of Edaravone Derivatives: Implication for Their Free Radical Scavenging Activity

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

    Dr Annia Galano

  109. Searching for Computational Strategies to Accurately Predict pKas of Large Phenolic Derivatives

    Article • Journal of Chemical Theory and Computation, August 2011, American Chemical Society (ACS)

    Dr Annia Galano

  110. Oxidative desulfurization (ODS) of organosulfur compounds catalyzed by peroxo-metallate complexes of WOx–ZrO2: Thermochemical, structural, and reactivity indexes analyses

    Article • Journal of Catalysis, August 2011, Elsevier

    Dr Annia Galano

  111. Melatonin as a natural ally against oxidative stress: a physicochemical examination

    Article • Journal of Pineal Research, July 2011, Wiley

    Dr Annia Galano

  112. 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

  113. Mechanism and kinetics of the hydroxyl and hydroperoxyl radical scavenging activity of N-acetylcysteine amide

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

    Dr Annia Galano

  114. Is Caffeine a Good Scavenger of Oxygenated Free Radicals?

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

    Dr Annia Galano

  115. OH Radical Scavenging Activity of Edaravone: Mechanism and Kinetics

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

    Dr Annia Galano

  116. 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

  117. On the direct scavenging activity of melatonin towards hydroxyl and a series of peroxyl radicals

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

    Dr Annia Galano

  118. 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

  119. Role of Hydrolysis Degree in the Drug−Matrix Interactions of Nanosized Sol−Gel Titania Reservoirs for Epilepsy Treatment

    Article • The Journal of Physical Chemistry C, December 2010, American Chemical Society (ACS)

    Dr Annia Galano

  120. Deprotonation Mechanism and logPValues of New Antihypertensive Thiomorpholinylmethylphenols: A Combined Experimental and Theoretical Study†

    Article • Journal of Chemical & Engineering Data, October 2010, American Chemical Society (ACS)

    Dr Annia Galano

  121. Effect of Different Functional Groups on the Free Radical Scavenging Capability of Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, September 2010, American Chemical Society (ACS)

    Dr Annia Galano

  122. 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

  123. Mechanism of the OH Radical Scavenging Activity of Nordihydroguaiaretic Acid: A Combined Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry B, May 2010, American Chemical Society (ACS)

    Dr Annia Galano

  124. Water Complexes of Important Air Pollutants: Geometries, Complexation Energies, Concentrations, Infrared Spectra, and Intrinsic Reactivity

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

    Dr Annia Galano

  125. Influence of Point Defects on the Free-Radical Scavenging Capability of Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr Annia Galano

  126. Free Radical Scavenging Activity of Ultrashort Single-Walled Carbon Nanotubes with Different Structures through Electron Transfer Reactions

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr Annia Galano

  127. Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids

    Article • Theoretical Chemistry Accounts, April 2010, Springer Science + Business Media

    Dr Annia Galano

  128. On the Free Radical Scavenging Capability of Carboxylated Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, April 2010, American Chemical Society (ACS)

    Dr Annia Galano

  129. Carotenoids can act as antioxidants by oxidizing the superoxideradical anion

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

    Dr Annia Galano

  130. Carbon nanotubes: promising agents against free radicals

    Article • Nanoscale, January 2010, Royal Society of Chemistry

    Dr Annia Galano

  131. Determination of pKa Values of Diclofenac and Ibuprofen in Aqueous Solutions by Capillary Zone Electrophoresis

    Article • January 2010, The Electrochemical Society

    Dr Annia Galano

  132. Peroxyl-Radical-Scavenging Activity of Garlic: 2-Propenesulfenic Acid versus Allicin

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Dr Annia Galano

  133. 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

  134. 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

  135. 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

  136. Influence of Diameter, Length, and Chirality of Single-Walled Carbon Nanotubes on Their Free Radical Scavenging Capability

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Dr Annia Galano

  137. Surface acid–basic properties of WOx–ZrO2 and catalytic efficiency in oxidative desulfurization

    Article • Applied Catalysis B Environment and Energy, October 2009, Elsevier

    Dr Annia Galano

  138. What is Important to Prevent Oxidative Stress? A Theoretical Study on Electron-Transfer Reactions between Carotenoids and Free Radicals

    Article • The Journal of Physical Chemistry B, September 2009, American Chemical Society (ACS)

    Dr Annia Galano

  139. Role of the reacting free radicals on the antioxidant mechanism of curcumin

    Article • Chemical Physics, September 2009, Elsevier

    Dr Ruslan R Alvarez, Dr Annia Galano

  140. Deprotonation Mechanism of New Antihypertensive Piperidinylmethylphenols: A Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Dr Annia Galano

  141. Reactions of OOH Radical with β-Carotene, Lycopene, and Torulene: Hydrogen Atom Transfer and Adduct Formation Mechanisms

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Dr Annia Galano

  142. CBS-QB3 + VTST Study of MethylN-Methylcarbamate + OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios

    Article • Journal of Chemical Theory and Computation, May 2009, American Chemical Society (ACS)

    Dr Annia Galano

  143. Role of the Sulfur Atom on the Reactivity of Methionine toward OH Radicals: Comparison with Norleucine

    Article • The Journal of Physical Chemistry B, April 2009, American Chemical Society (ACS)

    Dr Annia Galano

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

    Article • ChemInform, February 2009, Wiley

    Dr Annia Galano

  145. Electrochemical Characterization of Quercetin in Aqueous Solution

    Article • January 2009, The Electrochemical Society

    Dr Annia Galano

  146. Drug−Matrix Interactions in Nanostructured Materials Containing Acetyl Salicylic Acid Using an Enteric Polymer As a Coating

    Article • The Journal of Physical Chemistry C, December 2008, American Chemical Society (ACS)

    Dr Annia Galano

  147. Computational Study on the Antifreeze Glycoproteins as Inhibitors of Clathrate-Hydrate Formation

    Article • ChemPhysChem, August 2008, Wiley

    Dr Annia Galano

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

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Dr Annia Galano

  149. On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NO x

    Article • Theoretical Chemistry Accounts, July 2008, Springer Science + Business Media

    Dr Annia Galano

  150. Theoretical Investigation of the OH.‐Initiated Oxidation of Benzaldehyde in the Troposphere

    Article • ChemPhysChem, July 2008, Wiley

    Dr Annia Galano

  151. Carbon Nanotubes as Free-Radical Scavengers

    Article • The Journal of Physical Chemistry C, June 2008, American Chemical Society (ACS)

    Dr Annia Galano

  152. Reactivity of silicon and germanium doped CNTs toward aromatic sulfur compounds: A theoretical approach

    Article • Chemical Physics, April 2008, Elsevier

    Dr Annia Galano

  153. 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

  154. 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

  155. Stability and electronic structure of Si, Ge, and Ti substituted single walled carbon nanotubes

    Article • Physical Review B, January 2008, American Physical Society (APS)

    Dr Annia Galano

  156. A combined theoretical–experimental study on the acidity of WOx-ZrO2 systems

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Annia Galano

  157. OH radical reactions with phenylalanine in free and peptide forms

    Article • Organic & Biomolecular Chemistry, January 2008, Royal Society of Chemistry

    Dr Annia Galano

  158. 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

  159. Electrochemical Determination of the Antioxidant Capacity of Organic Compounds

    Article • January 2008, The Electrochemical Society

    Dr Annia Galano

  160. Radical grafting of carbon surfaces with alkylic groups by mediated oxidation of carboxylates

    Article • Journal of Electroanalytical Chemistry, December 2007, Elsevier

    Dr Annia Galano

  161. Relative Antioxidant Efficiency of a Large Series of Carotenoids in Terms of One Electron Transfer Reactions

    Article • The Journal of Physical Chemistry B, November 2007, American Chemical Society (ACS)

    Dr Annia Galano

  162. 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

  163. Mechanism of OH Radical Reactions with HCN and CH3CN:  OH Regeneration in the Presence of O2

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Dr Annia Galano

  164. Influence of Silicon Defects on the Adsorption of Thiophene-like Compounds on Polycyclic Aromatic Hydrocarbons:  A Theoretical Study Using Thiophene + Coronene as the Simplest Model

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Dr Annia Galano

  165. On the Mechanism of Gas-Phase Reaction of C1−C3 Aliphatic Thiols + OH Radicals

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Dr Annia Galano

  166. Influence of Silicon Defects on the Adsorption of Thiophene-like Compounds on Polycyclic Aromatic Hydrocarbons:  A Theoretical Study Using Thiophene + Coronene as the Simplest Model

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Dr Annia Galano

  167. On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: A theoretical chemistry approach

    Article • Chemical Physics, August 2006, Elsevier

    Dr Annia Galano

  168. 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

  169. Theoretical Study on the Reaction of Tropospheric Interest:  Hydroxyacetone + OH. Mechanism and Kinetics

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

    Dr Annia Galano

  170. 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

  171. 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

  172. 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

  173. A new approach to counterpoise correction to BSSE

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  174. 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

  175. 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

  176. The FC(O)OF torsional potential: thermochemistry and kinetics

    Article • Journal of Molecular Structure, March 2005, Elsevier

    Dr Annia Galano

  177. 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

  178. 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

  179. 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

  180. Rate coefficient and mechanism of the gas phase OPSCN→OPNCS isomerization: a density functional theory study

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

    Dr Annia Galano

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

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

    Dr Annia Galano

  182. 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

  183. 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

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

    Article • Journal of Molecular Structure THEOCHEM, July 2003, Elsevier

    Dr Annia Galano

  185. 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

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

    Article • International Journal of Chemical Kinetics, January 2003, Wiley

    Dr Annia Galano

  187. 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

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

    Article • Journal of Molecular Structure THEOCHEM, October 2002, Elsevier

    Dr Annia Galano

  189. 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

  190. 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

  191. 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

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

    Article • Journal of Computational Chemistry, January 2001, Wiley

    Dr Annia Galano, Luis Alberto Montero Cabrera

  193. 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