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 …

There has been great progress in developing machine-learned potential energy surfaces
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …

Density functional theory (DFT) has been extensively used to model the properties of water.
Albeit maintaining a good balance between accuracy and efficiency, no density functional …

Solar desalination is a promising and sustainable solution for water shortages in the future.
Interfacial solar‐to‐heat conversion for desalination has attracted increasing attention in the …

Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

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 …

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 …

Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …