Among the multiple components of propolis, flavonoids contribute greatly to the antioxidant
activities of propolis. Flavonoids mainly exist in the form of sugar-conjugated derivatives …

Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …

Phenolic acids and derivatives have potential biological functions, however, little is known
about the structure-activity relationships and the underlying action mechanisms of these …

In this article, we have studied p-phenylenediamine (PPD) and tetracyano-p-
phenylenediamine (TCPPD) molecules in order to study the effect of CN groups and the …

The free radical scavenging activity of a series of 2, 4, 5-trimethoxy chalcones has been
computationally explored using the density functional theory (DFT) method. Three potential …

Quantum chemical calculations based on the density functional theory (DFT) have been
employed to study the relationship between the structure and the antioxidant activity of four …

Gas-phase reaction enthalpies related to the individual steps of three phenolic antioxidants
action mechanisms–hydrogen atom transfer (HAT), single-electron transfer–proton transfer …

Fused coumarins recently attracted strong scientific interest due to their potent
pharmacological activities. In this study, density functional theory (DFT) calculations were …

Quantum-chemical computations were used to investigate the structure–antioxidant
parameter relationships of α-lipoic acid and its natural metabolites bisnorlipoic acid and …

This paper describes a theoretical comparative study of the antiradical properties of six
aromatic compounds namely eugenol (EUG), safrole (SAF), myristicin (MYR), carvacrol …