Ammonia has been essential to human activities for centuries. It is widely used as feedstock
for fertilizers, industrial chemicals, and emission after-treatment systems. Owing to its …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

A new hybrid Hartree− Fock− density functional (HF-DF) model called the modified Perdew−
Wang 1-parameter model for kinetics (MPW1K) is optimized against a database of 20 …

Ammonia is considered to be one of the promising energy carriers in the future and reliable
chemical kinetics to accurately predict ignition characteristics of ammonia/air mixtures is …

Ammonia (NH 3) is a promising carbon-free fuel and a hydrogen carrier. In recent years,
there has been a large number of experimental and numerical studies to understand the …

Three procedures for incorporating higher level electronic structure data into reaction path
dynamics calculations are tested. In one procedure, variational transition state theory with …

▪ Abstract This paper describes the reproducing kernel Hilbert space (RKHS) method for
constructing accurate, smooth, and efficient global potential energy surface (PES) …

As an indirect storage medium of hydrogen, ammonia (NH 3) has drawn significant attention
from academia and industry. Understanding nitrogen combustion chemistry is a major …

The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE)
of the CN+ C2H6 gas-phase hydrogen abstraction reaction was theoretically determined …

Potential energy surfaces for reactions involving N 2 H 2 isomers of diazene (diimide) have
been explored using density functional theory, with energies based on coupled-cluster …