Exactly half a century has passed since the launch of the first documented research project
(1965 Dendral) on computer‐assisted organic synthesis. Many more programs were created …

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 …

In chemical kinetics research, kinetic models containing hundreds of species and tens of
thousands of elementary reactions are commonly used to understand and predict the …

The current interest in the combustion chemistry of hydrocarbon fuels, including the various
alcohol and biodiesel compounds, motivates this review of the methods and application of …

Detailed chemical kinetic reaction mechanisms have been developed to describe the
pyrolysis and oxidation of nine n-alkanes larger than n-heptane, including n-octane (n …

This paper presents a review of gas-phase detailed kinetic models developed to simulate
the low-temperature oxidation and autoignition of gasoline and diesel fuel components …

The status of detailed chemical kinetic models for the intermediate to high-temperature
oxidation, ignition, combustion of hydrocarbons is reviewed in conjunction with the …

A detailed chemical kinetic mechanism has been developed and used to study the oxidation
of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following …

In this paper, kinetic modeling techniques for complex chemical processes are reviewed.
After a brief historical overview of chemical kinetics, an overview is given of the theoretical …

Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum
chemistry computations led to the development of the ab initio nanoreactor, a computational …