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 …

Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …

The accurate prediction of rate constants for chemical reactions in solution, using
computational methods, is a challenging task. In this work, a computational protocol …

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 …

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 …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

KinBot is a Python code that automatically characterizes kinetically important stationary
points on reactive potential energy surfaces and arranges the results into a form that lends …

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

This article shows how to evaluate rotational symmetry numbers for different molecular
configurations and how to apply them to transition state theory. In general, the symmetry …

Abstract Cyclic Ethers (CEs) belong to a class of compounds of importance to understand
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …