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

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules

(2013) Silvia A. Martins et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relationship Between the Structures of Flavonoids and Oxygen Radical Absorbance Capacity Values: A Quantum Chemical Analysis

(2013) Di Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) Adriana Pérez-González et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

(2013) Stefania Cagnina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Marta E. Alberto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PM6 and DFT study of free radical scavenging activity of morin

(2012) Zoran Marković et al.   FOOD CHEMISTRY

Theoretical investigation of the effect of sugar substitution on the antioxidant properties of flavonoids

(2012) Laure Lespade et al.   FREE RADICAL RESEARCH

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

(2012) Adriana Pérez-González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2012) Juan Raúl Alvarez-Idaboy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2012) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2012) Jorge Rafael León-Carmona et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Annia Galano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Annia Galano et al.   THEORETICAL CHEMISTRY ACCOUNTS

Modeling Proton Transfer in Imidazole-like Dimers: A Density Functional Theory Study

(2011) Giuseppe Felice Mangiatordi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is Caffeine a Good Scavenger of Oxygenated Free Radicals?

(2011) Jorge Rafael León-Carmona et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Annia Galano et al.   JOURNAL OF PINEAL RESEARCH

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

(2011) Annia Galano   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Annia Galano et al.   RSC Advances

Hydrogen Exchange Equilibria in Glutathione Radicals: Rate Constants

(2010) Dustin Hofstetter et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

OH Radical Scavenging Activity of Edaravone: Mechanism and Kinetics

(2010) Adriana Pérez-González et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Kinetics and Antioxidative Sites of Capsaicin in Homogeneous Solution

(2010) Youji Okada et al.   JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY

Role of Chain Transfer Agents in Free Radical Polymerization Kinetics

(2010) T. Furuncuoğlu et al.   MACROMOLECULES

Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids

(2009) Dragan Amić et al.   BIOORGANIC & MEDICINAL CHEMISTRY

A kinetic approach for evaluation of the antioxidant activity of selected phenolic acids

(2009) Petra Terpinc et al.   FOOD CHEMISTRY

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

(2009) Claudia Zavala-Oseguera et al.   Journal of Chemical Theory and Computation

Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant

(2009) Afshan Mohajeri et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2009) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

(2009) Ederley Vélez et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

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

(2009) Annia Galano et al.   ORGANIC LETTERS

The Novel Antioxidant Edaravone: From Bench to Bedside

(2008) Toshiaki Watanabe et al.   Cardiovascular Therapeutics

Coffee as a source of antioxidants: An EPR study

(2008) Vlasta Brezová et al.   FOOD CHEMISTRY

In vitro and in vivo antioxidant properties of ferulic acid: A comparative study with other natural oxidation inhibitors

(2008) S ITAGAKI et al.   FOOD CHEMISTRY

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of oxidative stress markers in neonates with intra-uterine growth retardation

(2008) Zsuzsanna Hracsko et al.   REDOX REPORT

Kinetic Studies of the Free Radical-Scavenging Actions of Tocopherol Metabolites (α-, γ-, and δ-Carboxyethyl-6-hydroxychroman) and Trolox in Ethanol and Micellar Solutions

(2007) Akiko Mitarai et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY