Food antioxidants: chemical insights at the molecular level
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 …
based methods to accurately predict the main antioxidant properties and the reaction …
Computational strategies for predicting free radical scavengers' protection against oxidative stress: where are we and what might follow?
A Galano, J Raúl Alvarez‐Idaboy - International Journal of …, 2019 - Wiley Online Library
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 …
poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a …
Eyringpy: A program for computing rate constants in the gas phase and in solution
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 …
for reactions in the gas phase and in solution. The code is written in Python and it has a user …
Theoretical and experimental studies of the antioxidant and antinitrosant activity of syringic acid
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 …
based foods. A range of biological activities were proposed for this compound including …
Kinetic and mechanistic aspects of hydroxyl radical‒mediated degradation of naproxen and reaction intermediates
Hydroxyl radical (• OH) based advanced oxidation technologies (AOTs) are effective for
removing non‒steroidal anti− inflammatory drugs (NSAIDs) during water treatment. In this …
removing non‒steroidal anti− inflammatory drugs (NSAIDs) during water treatment. In this …
Current trends in computational quantum chemistry studies on antioxidant radical scavenging activity
M Spiegel - Journal of Chemical Information and Modeling, 2022 - ACS Publications
The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …
chemistry. Scientists are constantly proposing new approaches to investigate those …
Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods
A Galano, JR Alvarez‐Idaboy - Journal of computational …, 2014 - Wiley Online Library
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 …
challenging task, the calculations of rate constants for radical‐molecule reactions in …
Automated transition state search and its application to diverse types of organic reactions
Transition state search is at the center of multiple types of computational chemical
predictions related to mechanistic investigations, reactivity and regioselectivity predictions …
predictions related to mechanistic investigations, reactivity and regioselectivity predictions …
Radical scavenging ability of gallic acid toward OH and OOH radicals. Reaction mechanism and rate constants from the density functional theory
Gallic acid is a ubiquitous compound, widely distributed in the vegetal kingdom and
frequently found in the human diet. In the present work, its primary antioxidant activity has …
frequently found in the human diet. In the present work, its primary antioxidant activity has …
A theoretical study of ascorbic acid oxidation and HOO/O 2− radical scavenging
YJ Tu, D Njus, HB Schlegel - Organic & biomolecular chemistry, 2017 - pubs.rsc.org
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 …
two protons and two electrons, but normally loses only one electron at a time. The reactivity …