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Substituent Effects on OH Bond Dissociation Enthalpies and Ionization Potentials of Catechols: A DFT Study and Its Implications in the Rational Design of Phenolic Antioxidants and Elucidation of Structure–Activity Relationships for Flavonoid Antioxidants
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
Kinetic Solvent Effects on Hydroxylic Hydrogen Atom Abstractions Are Independent of the Nature of the Abstracting Radical. Two Extreme Tests Using Vitamin E and Phenol
Predicting the Activity of Phenolic Antioxidants: Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants
Abnormal Solvent Effects on Hydrogen Atom Abstraction. 2. Resolution of the Curcumin Antioxidant Controversy. The Role of Sequential Proton Loss Electron Transfer
Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules
Theoretical study on the free radical scavenging potency and mechanism of natural coumestans: Roles of substituent, noncovalent interaction and solvent
PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?
Synthesis, biological evaluation, theoretical investigations, docking study and ADME parameters of some 1,4-bisphenylhydrazone derivatives as potent antioxidant agents and acetylcholinesterase inhibitors
Effects of ultrasound-assisted bath, probe, and extraction time on bioactive compounds and antioxidant activity in white tea (Camellia sinensis) extracts from purple- and green-leaf cultivars
Design, synthesis, biological evaluation, molecular docking, DFT calculations and in silico ADME analysis of (benz)imidazole-hydrazone derivatives as promising antioxidant, antifungal, and anti-acetylcholinesterase agents
Free Radicals Induced Oxidative Stress at a Molecular Level: The Current Status, Challenges and Perspectives of Computational Chemistry Based Protocols
Evaluation of the antioxidant potentials of extract and fractions of Vitex doniana fruit and identification of the bioactive metabolites using HPLC-DAD-MS analysis
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