In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

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 …

Since the original fitting of Grimme's DFT-D3 damping parameters, the number and quality of
benchmark interaction energies has increased significantly. Here, conventional benchmark …

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 …

A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the 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 …

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 …

Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of
water. However, deriving an unambiguous molecular-level interpretation of the experimental …

The International Association for the Properties of Water and Steam (IAPWS) encouraged an
extensive research effort to update the IAPS Formulation 1985 for the Thermal Conductivity …