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

The cross-disciplinary field of astrochemistry exists to understand the formation, destruction,
and survival of molecules in astrophysical environments. Molecules in space are …

Ammonia (NH 3) is relatively less reactive compared to hydrocarbon fuels. Therefore,
ammonia mixtures blended with hydrogen (H 2) have been shown to be a promising fuel for …

An exhaustive kinetics study was performed for the title reaction using two theoretical
approaches: variational transition-state theory and quasi-classical trajectory calculations …

Hydrogen abstraction from NH 3 by OH to produce H 2 O and NH 2—an important reaction
in combustion of NH 3 fuel—was studied with a theoretical approach that combines high …

A new open-source program package named Caracal covering simulations of molecular
systems with ring polymer molecular dynamics (RPMD) is presented. It combines a powerful …

The structural geometries, formation enthalpies, and dissociation energies of all diatomic
and triatomic molecules consisting of the four basic elements C, H, N, and/or O are …

We have developed an analytical full-dimensional potential energy surface, named PES-
2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and …

The complex multichannel OH+ CH3NH2 reaction is investigated using high-level ab initio
methods considering not just the abstraction, but the substitution pathways, too. The H …