This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

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 …

Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐
source program developed to estimate molecular and reaction properties from electronic …

Computational methods based on quantum mechanical modeling are increasingly used to
provide insight into mechanistic aspects of homogeneous catalysis. While the potential and …

The most commonly used theoretical models for describing chemical kinetics are accurate in
two limits. When relaxation is fast with respect to reaction time scales, thermal transition state …

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 …

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 …