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

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 …

A halogen bond is a highly directional, non-covalent interaction between a halogen atom
and another electronegative atom. It arises due to the formation of a small region of positive …

Classical intermolecular potentials typically require an extensive parametrization procedure
for any new compound considered. To do away with prior parametrization, we propose a …

The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with
varying water content is investigated from 2D IR (with the C–N stretch vibration of the SCN …

Accurate representation of the molecular electrostatic potential, which is often expanded in
distributed multipole moments, is crucial for an efficient evaluation of intermolecular …

An overview of computational methods to describe high-dimensional potential energy
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …

Constructing accurate, high-dimensional molecular potential energy surfaces (PESs) for
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …

Specific intermolecular interactions are largely guided by electrostatics. However, the most
common model for electrostatic interactions atomic point charges fails to reproduce …

Force-field development has undergone a revolution in the past decade with the
proliferation of quantum chemistry based parametrizations and the introduction of machine …