Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Hydrogen bonds (H-bonds) can be interpreted as a classical electrostatic interaction or as a
covalent chemical bond if the interaction is strong enough. As a result, short strong H-bonds …

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 …

Water is unique in its number of unusual, often called anomalous, properties. When hot it is
a normal simple liquid; however, close to ambient temperatures properties, such as the …

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 …

The development of a “first principles” water potential with flexible monomers (MB-pol) for
molecular simulations of water systems from gas to condensed phases is described. MB-pol …

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 …