The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …

We present a benchmark investigation on the O–H bond dissociation enthalpies (BDEs) and
ionization potential (IP) for gallic acid (GA), a widely known polyphenolic antioxidant. These …

Plant bacteria and viruses have a huge negative impact on food crops in the world.
Therefore, it is important to create new and efficient green pesticides. In this paper, a series …

The antioxidant potential of commonly used synthetic and natural antioxidant additives,
including butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), tert …

In recent years, the chelation between quercetin and transition metals has attracted much
attention because the complexes formed have higher antioxidant and medicinal activities …

In the present work, we have synthesized a novel 2D GNR-CoB composite and was applied
it for electrochemical sensing and photocatalytic degradation of the malachite green (MG) …

The quantum chemical calculations of Nymphaeol C (C 30 H 36 O 6) have been carried out
using the density functional theory method, M06-2X in the 6-311+ G (d, p) basis set. The …

In this work, we present a density functional theory benchmark on antioxidant-related
properties for a series of six polyphenols that are well-known antioxidants: caffeic acid …

Thymoquinone (TQ) is a natural compound present in black cumin which possesses potent
antioxidant activity without having any phenolic hydroxyl group which is responsible for …

In this work, properties related to antioxidant-potential mechanisms (such as the bond
dissociation enthalpy, BDE, for the homolytic cleavage of the O–H bond and ionization …