Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

The quantum nature of the proton can crucially affect the structural and physical properties of
hydrogen compounds. For example, in the high-pressure phases, of H2O, quantum proton …

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in
the study of structural, thermal properties of matter in different phases. Normally, the atomic …

Water confined in nanopores is ubiquitous in geological, planetary and biological
environments and in nanofluidic settings. Understanding the phase behaviour and proton …

Superionic states are phases of matter that can simultaneously exhibit some of the
properties of a liquid and of a solid. For example, in superionic ice, hydrogen atoms can …

Both helium and ammonia are main components of icy giant planets. While ammonia is very
reactive, helium is the most inert element in the universe. It is of great interest whether …

Electrolytes play an important role in the internal structure and dynamics of water-rich
satellites and potentially water-rich exoplanets. However, in planets, the presence of a large …

From first-principles molecular dynamics, we investigate the relation between the superionic
proton conduction and the behavior of the O─ H⋯ O bond (ice VII′ to ice X transition) in …

The richness of the phase diagram of water reduces drastically at very high pressures where
only two molecular phases, proton-disordered ice VII and proton-ordered ice VIII, are known …

The performance of different approximate algorithms for computing anharmonic features in
vibrational spectra is analyzed and compared on model and more realistic systems that …