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 …

We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …

Abstract Magnesium Oxide (MgO) and water (H2O) are abundant in the interior of planets.
Their properties, and in particular their interaction, significantly affect the planet interior …

We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …

This Review presents the state of knowledge of the thermophysical properties of water in all
its phases and the reference formulations that provide standardized, recommended values …

Despite governing heat management in any realistic device, the microscopic mechanisms of
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …

The effects of the finite size of the simulation box in equilibrium molecular dynamics
simulations are investigated for prototypical superionic conductors of different types, namely …

Hypothesis Elucidation of the micro-mechanisms of sol–gel transition of gelling glucans with
different glycosidic linkages is crucial for understanding their structure–property relationship …

Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice
thermal conductivity in anharmonic or complex materials from first principles. In this work, we …

In this work, we elaborate on two recently discovered invariance principles, according to
which transport coefficients are, to a large extent, independent of the microscopic definition …