Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Accurate potential energy surfaces (PESs) have been determined for the 3A′ and 3A′′
states of N2O using electronic structure calculations at the multireference configuration …

Collisions of atomic nitrogen with molecular oxygen have been treated with the
quasiclassical trajectory method (QCT) in order to obtain a complete database of …

Extensions and improvements of empirical force fields are discussed in view of applications
to computational vibrational spectroscopy and reactive molecular dynamics simulations …

Context. The dynamics of molecule formation, relaxation, diffusion, and desorption on
amorphous solid water (ASW) is studied in a quantitative fashion. Aims. The formation …

This work proposes an extended version of the quantum-kinetic chemistry models, aiming to
accurately reproduce experimental measurements and high-fidelity calculations in both …

Machine learning based models to predict product state distributions from a distribution of
reactant conditions for atom–diatom collisions are presented and quantitatively tested. The …

The kinetics of MgO++ CH4 was studied experimentally using the variable ion source,
temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300–600 K and …

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase,
condensed-phase and surface processes. One important requirement is a sufficiently …