The ice-water interface is commonly encountered in our life, and comes into play in a wide
number of natural phenomena. Here, attention will be focused on its effects on protein …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

Water's phase diagram displays enormous complexity with currently 17 experimentally
confirmed polymorphs of ice and several more predicted computationally. For almost 120 …

Ice is one of the most extensively studied condensed matter systems. Yet, both
experimentally and theoretically several new phases have been discovered over the last …

We investigate the mechanism of a typical kinetic hydrate inhibitor (KHI),
polyvinylcaprolactam (PVCap), which has been applied to prevent hydrate plugs from …

We propose a model for slowing down of clathrate hydrate formation caused by kinetic
hydrate inhibitors (KHIs) on the basis of the Gibbs–Thomson effect. The residence time of …

We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing
graph theory and the topological characteristic of the network. The computational efficiency …

The history of scientific research on diverse ice structures dates back to more than a century.
To date, 20 three-dimensional crystalline ice phases (ice I-ice XX) have been identified in …

We investigate high-pressure ice phases using molecular dynamics simulations.
Spontaneous nucleation of a new crystalline solid, named ice T2, is observed in a simulation …

Although computational prediction of new ice phases is a niche field in water science, the
scientific subject itself is representative of two important areas in physical chemistry, namely …