All Stories

  1. Antioxidants: The Chemical Complexity Behind a Simple Word
  2. Hydrogen Bonding and Proton Transfer Processes during the Electrochemical Reduction of Nitrosobenzene in Acetonitrile
  3. Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them
  4. Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force
  5. Molecular Insights on Coffee Components as Chemical Antioxidants
  6. Towards a Mexican School of General Analytical Chemistry
  7. Calmodulin-Targeting Molecules from Ageratina grandifolia
  8. Quinoline Derivatives: Promising Antioxidants with Neuroprotective Potential
  9. Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer’s and Parkinson’s Diseases
  10. Limonene: A scented and versatile tropospheric free radical deactivator
  11. CADMA-Chem: A Computational Protocol Based on Chemical Properties Aimed to Design Multifunctional Antioxidants
  12. Chalcone Derivatives with a High Potential as Multifunctional Antioxidant Neuroprotectors
  13. Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability
  14. Newly designed melatonin analogues with potential neuroprotective effects
  15. Mangiferin/β-cyclodextrin complex: determination of the Inclusion constant in aqueous solution by Higuchi–Connors method and molecular absorption and photoluminescence UV spectroscopies at pH 3.4
  16. Antioxidants into Nopal (Opuntia ficus-indica), Important Inhibitors of Free Radicals’ Formation
  17. Potentiating the Benefits of Melatonin through Chemical Functionalization: Possible Impact on Multifactorial Neurodegenerative Disorders
  18. Computationally designedp-coumaric acid analogs: searching for neuroprotective antioxidants
  19. Free radical scavenging activity of newly designed sesamol derivatives
  20. Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior
  21. The Antioxidant Capability of Higenamine: Insights from Theory
  22. Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants
  23. Chemical repair mechanisms of damaged tyrosyl and tryptophanyl residues in proteins by the superoxide radical anion
  24. Chalcogen effects on the primary antioxidant activity of chrysin and quercetin
  25. Competitive Gas Phase Reactions for the Production of Isomers C2O2H4. Spectroscopic Constants of Methyl Formate
  26. Detailed Investigation of the Outstanding Peroxyl Radical Scavenging Activity of Two Novel Amino-Pyridinol-Based Compounds
  27. Chemical Protectors against the Toxic Effects of Paracetamol (Acetaminophen) and Its Meta Analogue: Preventing Protein Arylation
  28. Melatonin and its metabolites as chemical agents capable of directly repairing oxidized DNA
  29. Eyringpy : A program for computing rate constants in the gas phase and in solution
  30. The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level
  31. Melatonin Mitigates Mitochondrial Meltdown: Interactions with SIRT3
  32. Scavenging Ability of Homogentisic Acid and Ergosterol toward Free Radicals Derived from Ethanol Consumption
  33. Melatonin and its Metabolites versus Oxidative Stress: From Individual Actions to Collective Protection
  34. Citric acid: A promising copper scavenger
  35. Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently
  36. Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?
  37. Comprehensive Investigation of the Antioxidant and Pro-oxidant Effects of Phenolic Compounds: A Double-Edged Sword in the Context of Oxidative Stress?
  38. Synthesis, Characterization, and Solid State Dynamic Studies of a Hydrogen Bond-Hindered Steroidal Molecular Rotor with a Flexible Axis
  39. Melatonin: A Versatile Protector against Oxidative DNA Damage
  40. Mitochondria: Central Organelles for Melatonin′s Antioxidant and Anti-Aging Actions
  41. The other side of the superoxide radical anion: its ability to chemically repair DNA oxidized sites
  42. Estimation of empirically fitted parameters for calculating pK a values of thiols in a fast and reliable way
  43. A combined theoretical-experimental investigation on the mechanism of lignin pyrolysis: Role of heating rates and residence times
  44. Role of purines on the copper-catalyzed oxidative damage in biological systems: Protection versus promotion
  45. Melatonin and Related Compounds: Chemical Insights into their Protective Effects Against Oxidative Stress
  46. Systematic Search for Chemical Reactions in Gas Phase Contributing to Methanol Formation in Interstellar Space
  47. Radical-trapping and preventive antioxidant effects of 2-hydroxymelatonin and 4-hydroxymelatonin: Contributions to the melatonin protection against oxidative stress
  48. Elucidation of the complex deprotonation routes of Changrolin, the antihypertensives LQM-303 and LQM-303b, and their derivatives
  49. Melatonin as a mitochondria-targeted antioxidant: one of evolution’s best ideas
  50. How to identify promising metal scavengers? d -penicillamine with copper as a study case
  51. The spontaneous decarboxylation of strong carboxylic acid − carboxylate mixtures and the use of carbon surfaces to trap the released free radicals
  52. Combined experimental–theoretical investigation on the interactions of Diuron with a urea–formaldehyde matrix: implications for its use as an “intelligent pesticide”
  53. Exploring Chemical Routes Relevant to the Toxicity of Paracetamol and Its meta-Analogue at a Molecular Level
  54. Non-covalent π–π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactions
  55. Dual antioxidant/pro-oxidant behavior of the tryptophan metabolite 3-hydroxyanthranilic acid: a theoretical investigation of reaction mechanisms and kinetics
  56. The role of acid–base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic case
  57. Direct and cluster-assisted dehydrogenation of methane by Nb+ and Ta+: a theoretical investigation
  58. Phenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative Stress
  59. Silicon-Doped Carbon Nanotubes: Promising CO2/N2 Selective Agents for Sequestering Carbon Dioxide
  60. Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy
  61. Numerical test of SAC-CI methods for calculating vertical ionization energies
  62. A first principles investigation on the electron donor ability of synthetic melatonin derivatives: implications for their antioxidant activity
  63. NEW INSIGTHS ON THE KINETICS AND MECHANISM OF THE ELECTROCHEMICAL OXIDATION OF DICLOFENAC IN NEUTRAL AQUEOUS MEDIUM
  64. Coumarin–Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms
  65. Food Antioxidants: Chemical Insights at the Molecular Level
  66. Antioxidants vs. oxidative stress: Insights from computation
  67. Anthranilic acid as a secondary antioxidant: Implications to the inhibition of OH production and the associated oxidative stress
  68. A deeper insight on the radical scavenger activity of two simple coumarins toward OOH radical
  69. The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds
  70. Theoretical and experimental studies of highly active graphene nanosheets to determine catalytic nitrogen sites responsible for the oxygen reduction reaction in alkaline media
  71. Computational-aided design of melatonin analogues with outstanding multifunctional antioxidant capacity
  72. Deprotonation routes of anthocyanidins in aqueous solution, pKavalues, and speciation under physiological conditions
  73. A combined experimental–theoretical study of the acid–base behavior of mangiferin: implications for its antioxidant activity
  74. Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies
  75. Assessing the Protective Activity of a Recently Discovered Phenolic Compound against Oxidative Stress Using Computational Chemistry
  76. Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants
  77. Melatonin: an ancient molecule that makes oxygen metabolically tolerable
  78. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules
  79. Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes
  80. N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin
  81. Phytomelatonin: Assisting Plants to Survive and Thrive
  82. Theoretical study on the oxidative damage to cholesterol induced by peroxyl radicals
  83. Non-isothermal pyrolysis of pectin: A thermochemical and kinetic approach
  84. Adrenaline and Noradrenaline: Protectors against Oxidative Stress or Molecular Targets?
  85. Site reactivity in the free radicals induced damage to leucine residues: a theoretical study
  86. Synthesis of new ZnS–Bipy based hybrid organic–inorganic materials for photocatalytic reduction of 4-nitrophenol
  87. Antioxidant properties of several coumarin–chalcone hybrids from theoretical insights
  88. Melatonin and its metabolites as copper chelating agents and their role in inhibiting oxidative stress: a physicochemical analysis
  89. Melatonin reduces lipid peroxidation and membrane viscosity
  90. Melatonin: Exceeding Expectations
  91. Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction
  92. Kinetics of radical-molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods
  93. Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory
  94. New Free Radicals to Measure Antiradical Capacity: A Theoretical Study
  95. The mechanism of mediated oxidation of carboxylates with ferrocene as redox catalyst in absence of grafting effects. An experimental and theoretical approach
  96. On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules
  97. Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment
  98. Ellagic Acid: An Unusually Versatile Protector against Oxidative Stress
  99. Theoretical study on the peroxyl radicals scavenging activity of esculetin and its regeneration in aqueous solution
  100. Cyclic 3-hydroxymelatonin, a key metabolite enhancing the peroxyl radical scavenging activity of melatonin
  101. Dihydroxybenzoic acids as free radical scavengers: mechanisms, kinetics, and trends in activity
  102. Spectro-electrochemical and DFT study of tenoxicam metabolites formed by electrochemical oxidation
  103. Deprotonation Mechanism and Acidity Constants in Aqueous Solution of Flavonols: a Combined Experimental and Theoretical Study
  104. A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity
  105. Cis Carotenoids: Colorful Molecules and Free Radical Quenchers
  106. On the hydroperoxyl radical scavenging activity of two Edaravone derivatives: mechanism and kinetics
  107. A physicochemical examination of the free radical scavenging activity of Trolox: mechanism, kinetics and influence of the environment
  108. Self-decarboxylation of trichloroacetic acid redox catalyzed by trichloroacetate ions in acetonitrile solutions
  109. Piceatannol, a better peroxyl radical scavenger than resveratrol
  110. Correlation between Hydrogen Bonding Association Constants in Solution with Quantum Chemistry Indexes: The Case of Successive Association between Reduced Species of Quinones and Methanol
  111. On the free radical scavenging activities of melatonin's metabolites, AFMK and AMK
  112. On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution
  113. On the Chemical Repair of DNA Radicals by Glutathione: Hydrogen vs Electron Transfer
  114. Influence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant Activity
  115. A novel azocompound, 2-(4-phenylazoaniline)-4-phenylphenol: Spectroscopic and quantum-chemical approach
  116. Reactivity Trends in Radical-Molecule Tropospheric Reactions - A Quantum Chemistry and Computational Kinetics Approach
  117. Free radical scavenging activity of caffeine's metabolites
  118. First principles calculations of pKavalues of amines in aqueous solution: Application to neurotransmitters
  119. On the•OH and•OOH scavenging activity of 3-methyl-1-pyridin-2-yl-5-pyrazolone: Comparisons with its parent compound, edaravone
  120. A quantum chemical study on the free radical scavenging activity of tyrosol and hydroxytyrosol
  121. On the Outstanding Antioxidant Capacity of Edaravone Derivatives through Single Electron Transfer Reactions
  122. Capsaicin, a Tasty Free Radical Scavenger: Mechanism of Action and Kinetics
  123. On the peroxyl scavenging activity of hydroxycinnamic acid derivatives: mechanisms, kinetics, and importance of the acid–base equilibrium
  124. On the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibrium
  125. Xanthones as antioxidants: A theoretical study on the thermodynamics and kinetics of the single electron transfer mechanism
  126. Electrochemical characterization of tenoxicam using a bare carbon paste electrode under stagnant and forced convection conditions
  127. Uric and 1-Methyluric Acids: Metabolic Wastes or Antiradical Protectors?
  128. Role of Allyl Group in the Hydroxyl and Peroxyl Radical Scavenging Activity ofS-Allylcysteine
  129. Physicochemical Insights on the Free Radical Scavenging Activity of Sesamol: Importance of the Acid/Base Equilibrium
  130. Free Radical Scavenger Properties of α-Mangostin: Thermodynamics and Kinetics of HAT and RAF Mechanisms
  131. Ionization Energies, Proton Affinities, and pKaValues of a Large Series of Edaravone Derivatives: Implication for Their Free Radical Scavenging Activity
  132. Searching for Computational Strategies to Accurately Predict pKas of Large Phenolic Derivatives
  133. Oxidative desulfurization (ODS) of organosulfur compounds catalyzed by peroxo-metallate complexes of WOx–ZrO2: Thermochemical, structural, and reactivity indexes analyses
  134. Melatonin as a natural ally against oxidative stress: a physicochemical examination
  135. Canolol: A Promising Chemical Agent against Oxidative Stress
  136. Mechanism and kinetics of the hydroxyl and hydroperoxyl radical scavenging activity of N-acetylcysteine amide
  137. Is Caffeine a Good Scavenger of Oxygenated Free Radicals?
  138. OH Radical Scavenging Activity of Edaravone: Mechanism and Kinetics
  139. Mechanism and kinetics studies on the antioxidant activity of sinapinic acid
  140. On the direct scavenging activity of melatonin towards hydroxyl and a series of peroxyl radicals
  141. Glutathione: mechanism and kinetics of its non-enzymatic defense action against free radicals
  142. Role of Hydrolysis Degree in the Drug−Matrix Interactions of Nanosized Sol−Gel Titania Reservoirs for Epilepsy Treatment
  143. Deprotonation Mechanism and logPValues of New Antihypertensive Thiomorpholinylmethylphenols: A Combined Experimental and Theoretical Study†
  144. Effect of Different Functional Groups on the Free Radical Scavenging Capability of Single-Walled Carbon Nanotubes
  145. Mechanism and Branching Ratios of Hydroxy Ethers +•OH Gas phase Reactions: Relevance of H Bond Interactions
  146. Mechanism of the OH Radical Scavenging Activity of Nordihydroguaiaretic Acid: A Combined Theoretical and Experimental Study
  147. Water Complexes of Important Air Pollutants: Geometries, Complexation Energies, Concentrations, Infrared Spectra, and Intrinsic Reactivity
  148. Influence of Point Defects on the Free-Radical Scavenging Capability of Single-Walled Carbon Nanotubes
  149. Free Radical Scavenging Activity of Ultrashort Single-Walled Carbon Nanotubes with Different Structures through Electron Transfer Reactions
  150. Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids
  151. On the Free Radical Scavenging Capability of Carboxylated Single-Walled Carbon Nanotubes
  152. Carotenoids can act as antioxidants by oxidizing the superoxideradical anion
  153. Carbon nanotubes: promising agents against free radicals
  154. Determination of pKa Values of Diclofenac and Ibuprofen in Aqueous Solutions by Capillary Zone Electrophoresis
  155. Peroxyl-Radical-Scavenging Activity of Garlic: 2-Propenesulfenic Acid versus Allicin
  156. Guanosine + OH Radical Reaction in Aqueous Solution: A Reinterpretation of the UV−vis Data Based on Thermodynamic and Kinetic Calculations
  157. Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values
  158. OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study
  159. Influence of Diameter, Length, and Chirality of Single-Walled Carbon Nanotubes on Their Free Radical Scavenging Capability
  160. Surface acid–basic properties of WOx–ZrO2 and catalytic efficiency in oxidative desulfurization
  161. What is Important to Prevent Oxidative Stress? A Theoretical Study on Electron-Transfer Reactions between Carotenoids and Free Radicals
  162. Role of the reacting free radicals on the antioxidant mechanism of curcumin
  163. Deprotonation Mechanism of New Antihypertensive Piperidinylmethylphenols: A Combined Experimental and Theoretical Study
  164. Reactions of OOH Radical with β-Carotene, Lycopene, and Torulene: Hydrogen Atom Transfer and Adduct Formation Mechanisms
  165. CBS-QB3 + VTST Study of MethylN-Methylcarbamate + OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios
  166. Role of the Sulfur Atom on the Reactivity of Methionine toward OH Radicals: Comparison with Norleucine
  167. ChemInform Abstract: Atmospheric Reactions of Oxygenated Volatile Organic Compounds + OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States
  168. Electrochemical Characterization of Quercetin in Aqueous Solution
  169. Drug−Matrix Interactions in Nanostructured Materials Containing Acetyl Salicylic Acid Using an Enteric Polymer As a Coating
  170. Computational Study on the Antifreeze Glycoproteins as Inhibitors of Clathrate-Hydrate Formation
  171. Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions
  172. On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NO x
  173. Theoretical Investigation of the OH.‐Initiated Oxidation of Benzaldehyde in the Troposphere
  174. Carbon Nanotubes as Free-Radical Scavengers
  175. Reactivity of silicon and germanium doped CNTs toward aromatic sulfur compounds: A theoretical approach
  176. Quantum chemistry and TST study of the mechanism and kinetics of the butadiene and isoprene reactions with mercapto radicals
  177. Branching Ratios of Aliphatic Amines + OH Gas-Phase Reactions:  A Variational Transition-State Theory Study
  178. Stability and electronic structure of Si, Ge, and Ti substituted single walled carbon nanotubes
  179. A combined theoretical–experimental study on the acidity of WOx-ZrO2 systems
  180. OH radical reactions with phenylalanine in free and peptide forms
  181. Atmospheric Reactions of Oxygenated Volatile Organic Compounds+OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States
  182. Electrochemical Determination of the Antioxidant Capacity of Organic Compounds
  183. Radical grafting of carbon surfaces with alkylic groups by mediated oxidation of carboxylates
  184. Relative Antioxidant Efficiency of a Large Series of Carotenoids in Terms of One Electron Transfer Reactions
  185. Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions
  186. Mechanism of OH Radical Reactions with HCN and CH3CN:  OH Regeneration in the Presence of O2
  187. 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
  188. On the Mechanism of Gas-Phase Reaction of C1−C3 Aliphatic Thiols + OH Radicals
  189. 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
  190. On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: A theoretical chemistry approach
  191. Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene
  192. Theoretical Study on the Reaction of Tropospheric Interest:  Hydroxyacetone + OH. Mechanism and Kinetics
  193. Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions
  194. Isopropylcyclopropane + OH Gas Phase Reaction:  A Quantum Chemistry + CVT/SCT Approach
  195. Kinetics and mechanism of the β-alanine + OH gas phase reaction: A quantum mechanical approach
  196. A new approach to counterpoise correction to BSSE
  197. A Possible Mechanism for Furan Formation in the Tropospheric Oxidation of Dienes
  198. Quantum chemical and conventional TST calculations of rate constants for the OH+alkane reaction
  199. The FC(O)OF torsional potential: thermochemistry and kinetics
  200. Glycolaldehyde + OH Gas Phase Reaction:  A Quantum Chemistry + CVT/SCT Approach
  201. Mechanism and Kinetics of the Reaction of OH Radicals with Glyoxal and Methylglyoxal: A Quantum Chemistry+CVT/SCT Approach
  202. A theoretical investigation of the mechanism of the NO3 addition to alkenes
  203. Rate coefficient and mechanism of the gas phase OPSCN→OPNCS isomerization: a density functional theory study
  204. Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics
  205. Structure−Reactivity Relationship in Ketones + OH Reactions:  A Quantum Mechanical and TST Approach
  206. On the role of s-cis conformers in the reaction of dienes with OH radicals
  207. Rate coefficients and mechanism of the gas phase OH hydrogen abstraction reaction from serine: a quantum mechanical approach
  208. Theoretical study of the initial reaction between OH and isoprene in tropospheric conditions
  209. Kinetics and mechanism of the gas-phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach
  210. Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid:  A Quantum Mechanical Approach
  211. Mechanism and rate coefficients of the gas phase OH hydrogen abstraction reaction from asparagine: a quantum mechanical approach
  212. Gas phase reactions of C1–C4alcohols with the OH radical: A quantum mechanical approach
  213. Rate Constant Dependence on the Size of Aldehydes in the NO3+ Aldehydes Reaction. An Explanation via Quantum Chemical Calculations and CTST
  214. OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach
  215. OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach
  216. Theoretical approach to cationic polymerization of alkenylfurans. II. Ab initio and semiempirical study of relevant steps in the reaction mechanism