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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
Relative Gibbs Energies in Solution through Continuum Models: Effect of the Loss of Translational Degrees of Freedom in Bimolecular Reactions on Gibbs Energy Barriers
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
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
Density Functional Study of the Radical Reactions of 3-Methyl-1-phenyl-2-pyrazolin-5-one (MCI-186): Implication for the Biological Function of MCI-186 as a Highly Potent Antioxidative Radical Scavenger
Electron spin resonance and spin trapping technique provide direct evidence that edaravone prevents acute ischemia–reperfusion injury of the liver by limiting free radical-mediated tissue damage
Promising Synthetic Antioxidants of Dimethyltin(IV) Formulations Derived From 4‐Acylated Edaravone: Design, DFT Assisted Optimized Molecular Structure and Mechanistic Insights into SET Versus HAT Pathways for Antioxidant Activity
Comprehensive Analysis of Edaravone Degradation: Isolation and Structural Elucidation of Oxidative Degradation Products via Preparative Chromatography, LC‐MS, and NMR
Effect of substituent on the rate of reaction between 4Y‐ArNH2 (Y = H, F, Cl, CH3 , OCH3 , NH2 , N( CH3 )2, CF3 , CN , NO2 ) with CH3OO • in the gas phase
Leading individual features of antioxidant systematically classified by the ORAC assay and its single electron transfer and hydrogen atom transfer reactivities; analyzing ALS therapeutic drug Edaravone
A multiple free-radical scavenging (MULTIS) study on the antioxidant capacity of a neuroprotective drug, edaravone as compared with uric acid, glutathione, and trolox
Exploring enzyme inhibition and comprehensive mechanisms of antioxidant/prooxidative activity of natural furanocoumarin derivatives: A comparative kinetic DFT study
Quantum chemical study of the mechanisms, kinetics, and ecotoxicity assessment of OH radical-initiated reactions of 2,2′,4,4′,5,5′ -hexabrominated diphenyl ether (BDE-153) in atmosphere and wastewater
N, N -diethyl-m-toluamide (DEET) degradation by •OH and SO4•−-assisted AOPs in wastewater treatment: Theoretical studies into mechanisms, kinetics and toxicity
Theoretical investigation on the degradation of sulfadiazine in water environments: Oxidation of •OH, SO4•−and CO3•− and reactivity of (TiO2)n clusters (n = 1–6)
Computational consideration on advanced oxidation degradation of phenolic preservative, methylparaben, in water: mechanisms, kinetics, and toxicity assessments
OH-initiated degradation of 2,2′,4,4′,5,6′-hexabrominated diphenyl ether (BDE-154) in the atmosphere and wastewater: Mechanisms, kinetics, and ecotoxicity
Theoretical studies into the degradation mechanisms and kinetics of gemfibrozil mediated by hydroxyl and sulfate radicals in the aqueous phase and ecotoxicity evaluation
Transformation mechanism, kinetics and ecotoxicity of kaempferol and quercetin in the gaseous and aqueous phases: A theoretical combined experimental study
Learning from drugs: An edaravone-inspired design of a coumarin-based fluorescent probe for dual-channel imaging of hydroxyl radicals and pH in complex biosystems
Ionization Energies, Proton Affinities, and pKaValues of a Large Series of Edaravone Derivatives: Implication for Their Free Radical Scavenging Activity
Influence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant Activity
Insight into the antioxidant properties of non-phenolic terpenoids contained in essential oils extracted from the buds of Cleistocalyx operculatus: a DFT study
Investigation of free radical scavenging activity of pyridine derivatives containing hydroxyl and amino functional groups: experimental and quantum chemical approaches
A DFT mechanistic, thermodynamic and kinetic study on the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in different media
Free Radicals Induced Oxidative Stress at a Molecular Level: The Current Status, Challenges and Perspectives of Computational Chemistry Based Protocols
How Sn(IV) Influences on the Reaction Mechanism of 11, tri-Butyl p-Coumarate and Its tri-Butyl-tin p-Coumarate Considering the Solvent Effect: A DFT Level Study
DNA Fragmentation Analysis in Human Sperm—Technical Instructions to Prevent False Positives and Negatives in Angle-Modulated Two-Dimensional Single-Cell Pulsed-Field Gel Electrophoresis
Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts
Reactivity Trends in Radical-Molecule Tropospheric Reactions - A Quantum Chemistry and Computational Kinetics Approach
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