This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …

Developing quantitative structure-activity relationships (QSARs) is an important approach to
predicting the reactivity of HO radicals toward newly emerged organic compounds. As …

In this work, we have carried out a systematic study of the antioxidant activity of trans-
resveratrol toward hydroxyl (• OH) and hydroperoxyl (• OOH) radicals in aqueous simulated …

The reactions of caffeine (CAF) with different reactive oxygen species (ROS) have been
studied using density functional theory. Five mechanisms of reaction have been considered …

The reactions of melatonin (MLT) with hydroxyl and several peroxyl radicals have been
studied using the Density Functional Theory, specifically the M05-2X functional. Five …

Glutathione, which is the most abundant cytosolic thiol, plays important roles in the non-
enzymatic antioxidant defence system. Its free radical scavenging activity towards radicals of …

Dopamine is known to be an efficient antioxidant and to protect neurocytes from oxidative
stress by scavenging free radicals. In this work, we have carried out a systematic quantum …

The reactions of OH radicals with the neutral and anionic forms of Edaravone (3-methyl-1-
phenyl-2-pyrazolin-5-one, EDA) have been studied using Density Functional Theory …

The effectiveness of naturally occurring antioxidant caffeic acid in the inactivation of the very
damaging hydroxyl radical has been theoretically investigated by means of hybrid density …