From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Highly accurate ab initio molecular dynamics (MD) methods are the gold standard for
studying molecular mechanisms in the condensed phase, however, they are too expensive …

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 …

Nitrogen oxides are removed from the troposphere through the reactive uptake of N2O5 into
aqueous aerosol. This process is thought to occur within the bulk of an aerosol, through …

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide
good predictions of water properties by employing a strongly constrained and appropriately …

The extent of ion pairing in solution is an important phenomenon to rationalize transport and
thermodynamic properties of electrolytes. A fundamental measure of this pairing is the …

We present a combination of force field and ab initio molecular dynamics simulations
together with neutron scattering experiments with isotopic substitution that aim at …

By adopting a perspective informed by contemporary liquid-state theory, we consider how to
train an artificial neural network potential to describe inhomogeneous, disordered systems …

We investigate the interplay between functional-driven and density-driven errors in different
density functional approximations within density functional theory (DFT) and the implications …