In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

In the early days of computation, slow processor speeds limited the amount of data that
could be generated and used for scientific purposes. In the age of big data, the limiting factor …

This work introduces a novel methodology for the quantification of uncertainties associated
with potential energy surfaces (PESs) computed from first-principles quantum mechanical …

The C+ NO collision system is of interest in the area of high-temperature combustion and
atmospheric chemistry. In this work, full dimensional potential energy surfaces for the 2 A …

The terms adiabatic and nonadiabatic, respectively, are used in many different contexts.
Whereas in classical thermodynamics, adiabatic refers to processes that occur without any …

We review several methods for computing kinetic isotope effects in chemical reactions
including semiclassical and quantum instanton theory. These methods describe both the …

The NO (X2Π)+ N (4S) reaction which occurs entirely in the triplet manifold of N2O is
investigated using quasiclassical trajectories and quantum simulations. Fully-dimensional …

The determination of thermal and vibrational relaxation rates of triatomic systems suitable for
application in hypersonic model calculations is discussed. For this, potential energy surfaces …

We present a 3D isotropic ab initio three-body (para-H 2) 3 interaction potential energy
surface (PES). The electronic structure calculations are carried out at the correlated coupled …