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

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

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 …

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

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 …

The article addresses the formation mechanisms of naphthalene and indene, which
represent prototype polycyclic aromatic hydrocarbons (PAH) carrying two six-membered and …

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

A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

RRKM-Master Equation calculations have been performed to evaluate temperature-and
pressure-dependent rate coefficients for acetylene addition reactions to the C 6 H 5, C 6 H 4 …

In this series of two papers, we present a novel physically sound kinetic submechanism
aimed at modeling the formation and decay of chemiluminescent (electronically excited) …