The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …

cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Ice surfaces are closely relevant to many physical and chemical properties, such as melting,
freezing, friction, gas uptake and atmospheric reaction,,,,,,–. Despite extensive experimental …

Frozen water has a quasi-liquid layer at its surface that exists even well below the bulk
melting temperature; the formation of this layer is termed premelting. The nature of the …

Water-solid interfaces play important roles across a broad range of scientific and application
fields. In the past decades, atomic force microscopy (AFM) has significantly deepened our …

In chemistry, biology, and materials science, ice‐mediated reactions and ice‐template
assembly techniques are garnering increasing attention due to their unique advantages …

Clathrate hydrates show wide applications in energy recovery and storage, CO2 capture
and storage, and other sustainable technologies. Water vacancy in clathrate hydrates is a …

Experiments and computer simulations have established that liquid water's surfaces can
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …

The structure and properties of water films in contact with metal surfaces are crucial to
understand the chemical and electrochemical processes involved in energy-related …

The effect of proton tunneling on many-body correlated proton transfer in hexagonal ice is
investigated by quantum simulation. Classical single-particle hop** along individual …