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 …

One of the most prominent consequences of the quantum nature of light atomic nuclei is that
their kinetic energy does not follow a Maxwell–Boltzmann distribution. Deep inelastic …

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

The hydrogen bond (HB) is central to our understanding of the properties of water. However,
despite intense theoretical and experimental study, it continues to hold some surprises …

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …

The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …

When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is
slightly altered because of their different phase affinities. This isotopic fractionation process …

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is
performed. It is found that the inclusion of nuclear quantum effects systematically improves …

A classical molecular dynamics simulation including three-body corrections was compared
with combined ab initio quantum mechanics/molecular mechanics molecular dynamics …

An overview is provided on the development and status of potential energy functions that are
used in atomic-level statistical mechanics and molecular dynamics simulations of water and …