Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

The quest for an efficient process to convert methane efficiently to fuels and high value-
added chemicals such as olefins and aromatics is motivated by their increasing demands …

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

This paper discusses a brief history of chemical kinetic modeling, with some emphasis on
the development of chemical kinetic mechanisms describing fuel oxidation. At high …

The mechanism of carbon particulate (soot) inception has been a subject of numerous
studies and debates. The article begins with a critical review of prior proposals, proceeds to …

ABSTRACT A detailed chemical kinetic mechanism has been developed to describe the
oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these …

The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies 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 …

We present a one-dimensional coupled ion-neutral photochemical kinetics and diffusion
model to study the atmospheric composition of Titan in light of new theoretical kinetics …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …