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 …

The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are
predicted based on density functional theory at the hybrid-functional level, rigorously taking …

The freezing of water affects the processes that determine Earth's climate. Therefore,
accurate weather and climate forecasts hinge on good predictions of ice nucleation rates …

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps
in the understanding of the structures and phase transitions of low-dimensional water ice …

An accurate and computationally efficient molecular level description of mesoscopic
behavior of ice-water systems remains a major challenge. Here, we introduce a set of …

Machine learning models are rapidly becoming widely used to simulate complex
physicochemical phenomena with ab initio accuracy. Here, we use one such model as well …

The understanding of the structure, stability, and response properties of molecular crystals at
finite temperature and pressure is crucial for the field of crystal engineering and their …