Conspectus The central role played by water in fundamental processes relevant to different
disciplines, including chemistry, physics, biology, materials science, geology, and climate …

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 …

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 …

We present a general framework for the development of data-driven many-body (MB)
potential energy functions (MB-QM PEFs) that represent the interactions between small …

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 …

The accurate representation of multidimensional potential energy surfaces is a necessary
requirement for realistic computer simulations of molecular systems. The continued increase …

Owing to the central importance of water to life as well as its unusual properties, potentials
for water have been the subject of extensive research over the past 50 years. Recently, five …

Despite recent progress, a unified understanding of how ions affect the structure and
dynamics of water across different phases remains elusive. Here, we report the development …

Characterizing structural and phase transformations of water at the molecular level is key to
understanding a variety of multiphase processes ranging from ice nucleation in the …

We present a systematic analysis of state-of-the-art polarizable and flexible water models
from a many-body perspective, with a specific focus on their ability to represent the Born …