Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in develo** chemical kinetics models for …

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 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 …

One of the remaining issues in our understanding of nitrogen chemistry in combustion is the
chemistry of NNH. This species is known as a key intermediate in Thermal DeNOx, where …

The development of processes with near-zero emissions such as MILD, flameless, and OXY-
fuel combustion are of great interest in various energy scenarios. The assessment and …

This article presents a chemical mechanism for the high temperature combustion of a wide
range of hydrocarbon fuels ranging from methane to iso-octane. The emphasis is placed on …

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

In this article, we discuss the application of master equation methods to problems in gas
phase chemical kinetics. The focus is on reactions that take place over multiple …

This review of the role of reaction kinetics in combustion chemistry traces the historical
evolution and present state of qualitative and quantitative understanding of a number of …

Using a combination of electronic-structure methods, we have explored in some detail the
regions of the C6H6 potential that are important for describing the recombination of …