A novel site-specific structure− activity relationship was developed for the site-specific
addition of OH radicals to (poly) alkenes at 298 K. From a detailed structure− activity …

The strong binding energies for radical–molecule complexes allow these unique systems to
influence both the photochemical and reaction pathways for both chemical and …

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 hydroxyl radical (HO•) is a strong oxidant that reacts with electron-rich sites of organic
compounds and initiates complex chain mechanisms. In order to help understand the …

In this work, the OH+ formaldehyde and OH+ acetaldehyde reactions have been
characterized using accurate ab initio methods with large basis sets. The results clearly …

A two transition state model is applied to the study of the addition of hydroxyl radical to
ethylene. This reaction serves as a prototypical example of a radical− molecule reaction with …

One great challenge for supercapacitor is to achieve high energy capacity and fast
charge/discharge rates simultaneously. Porous graphene with large surface area is a …

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 …

Ab initio calculations of portions of the C2H5O potential energy surface critical to the title
reaction are presented. These calculations are based on QCISD geometries and …

The effect of the inclusion of counterpoise corrections (CP) on the accuracy of interaction
energies has been studied for different systems accounting for (1) intermolecular …