Understanding of the chemical processes that govern formation and destruction of nitrogen
oxides (NO x) in combustion processes continues to be a challenge. Even though this area …

The reduction of dinitrogen to ammonia by nitrogenase reflects a complex choreography
involving two component proteins, MgATP and reductant. At center stage of this process …

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 …

Alternative fuels are essential to enable the transition to a sustainable and environmentally
friendly energy supply. Synthetic fuels derived from renewable energies can act as energy …

This work introduces a newly developed reaction mechanism for the oxidation of ammonia
in freely propagating and burner-stabilized premixed flames as well as shock-tube, jet …

The Reaction Mechanism Generator (RMG) database for chemical property prediction is
presented. The RMG database consists of curated datasets and estimators for accurately …

Mercury (Hg) emission from coal combustion has attracted considerable public concern
because of its harmful effects on human health and the ecosystem. The fundamental …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

The Mutation++ library provides accurate and efficient computation of physicochemical
properties associated with partially ionized gases in various degrees of thermal …

Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …