Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

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 …

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 …

Potential energy surfaces for high-energy collisions between an oxygen molecule and a
nitrogen atom are useful for modeling chemical dynamics in shock waves. In the present …

Hyperthermal collisions between O (3P) and NO (X2Π) could lead to the formation of the first
electronically excited atomic nitrogen (N (2D)), which plays a key role in plasma formation in …

The kinetics and vibrational relaxation of the N (4S)+ O2 (X3Sigma-g) O (3P)+ NO (X2Pi)
reaction is investigated over a wide temperature range based on quasiclassical trajectory …

Simulation of vibrational energy transfer and dissociation in O 2–N 2 collisions is conducted
using the quasi-classical trajectory method on an ab initio potential energy surface …

The dynamics of hyperthermal N (4S)+ O2 collisions were investigated both experimentally
and theoretically. Crossed molecular beams experiments were performed at an average …

The nucleophilic substitution reaction [Cl–CH 3–Br]− is used for a comparative study of
several reactive molecular dynamics schemes in the gas phase and in solution. Multi …