Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …

Electric fields produce a range of effects by interacting with atoms, molecules, and complex
matter modifying the activation barriers of chemical reactions, sha** their free-energy …

As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

In the phase diagram of water, superionic ices with highly mobile protons within the stable
oxygen sublattice have been predicted at high pressures. However, the existence of …

Proton transfer in liquid water controls acid–base chemistry, crucial enzyme reactions, and
the functioning of fuel cells. Externally applied static electric fields in water are capable of …

We introduce a deep neural network to model in a symmetry preserving way the
environmental dependence of the centers of the electronic charge. The model learns from …

Aberrant liquid-to-solid phase transitions of biomolecular condensates have been linked to
various neurodegenerative diseases. However, the underlying molecular interactions that …

Measuring the thermal conductivity (κ) of water at extreme conditions is a challenging task,
and few experimental data are available. We predict κ for temperatures and pressures …

The functionality of many materials is critically dependent on the integration of dissimilar
components and on the interfaces that arise between them. The description of such …