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 …

The lignin-to-chemicals valorisation has increased the interest of the scientific community in
exploring the effective lignin depolymerisation. Lignin is the most abundant natural resource …

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 …

Abstract Reaction Mechanism Generator (RMG) constructs kinetic models composed of
elementary chemical reaction steps using a general understanding of how molecules react …

Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …

KinBot is a Python code that automatically characterizes kinetically important stationary
points on reactive potential energy surfaces and arranges the results into a form that lends …

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 …

Ethylene and propylene are among the light olefins which are the main building blocks in
the petrochemical and chemical industry. They are produced from thermal/catalytic cracking …

Gas-phase synthesis of nanoparticles enables production of high-purity materials with well-
controlled properties in continuous flow processes. It is an established technology for a …

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 …