In this review, we briefly summarize the reliability of the density functional theory (DFT)-
based methods to accurately predict the main antioxidant properties and the reaction …

Oxidative stress, which is frequently induced by an overproduction of free radicals (FR),
poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a …

Reactive oxygen species (ROSs) in Fenton process are of great importance in treating
contaminants in wastewater. It is crucial to understand their chemical properties, formation …

Eyringpy is a modular program for calculating thermochemical properties and rate constants
for reactions in the gas phase and in solution. The code is written in Python and it has a user …

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

Hydroxyl radical (• OH) based advanced oxidation technologies (AOTs) are effective for
removing non‒steroidal anti− inflammatory drugs (NSAIDs) during water treatment. In this …

The performance of 18 density functional approximations has been tested for a very
challenging task, the calculations of rate constants for radical‐molecule reactions in …

Syringic acid (SA) is a natural phenolic acid found in vegetables, fruits, and other plant-
based foods. A range of biological activities were proposed for this compound including …

Ascorbic acid is a well-known antioxidant and radical scavenger. It can be oxidized by losing
two protons and two electrons, but normally loses only one electron at a time. The reactivity …

A systematic, rational search for chalcone derivatives with multifunctional behavior has been
carried out, with the support of a computer-assisted protocol (CADMA-Chem). A total of 568 …