Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

We recently reviewed the latest developments in the chemistry of amine-and phosphine-
borane adducts R3E· BR′ 3 (R, R′) alkyl, aryl, halogen, or H etc., E) N or P) where we …

The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …

The nature of the intermolecular forces between water molecules is the same in small
hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give …

The development of interatomic potentials employing artificial neural networks has seen
tremendous progress in recent years. While until recently the applicability of neural network …

Many model potential energy surfaces (PESs) have been reported for water; however, none
are strictly from “first-principles”. Here we report such a potential, based on a many-body …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

We review recent progress in developing potential energy and dipole moment surfaces for
polyatomic systems with up to 10 atoms. The emphasis is on global linear least squares …

Deep neural network (DNN) potentials have recently gained popularity in computer
simulations of a wide range of molecular systems, from liquids to materials. In this study, we …

We use the MB-pol theoretical/computational framework to introduce a new family of data-
driven many-body potential energy functions (PEFs) for water, named MB-pol (2023). By …