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 …

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 …

Accessing the thermal transport properties of glasses is a major issue for the design of
production strategies of glass industry, as well as for the plethora of applications and …

The vast amount of computational studies on electrical conduction in solid state electrolytes
is not mirrored by comparable efforts addressing thermal conduction, which has been …

Defect pyrochlores are promising candidates for thermally-insulating materials for use in
technological applications. Preparation of materials of general formula K1− xCsxTa1 …

The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of
metal is added to a solution while upholding its electronic insulation—manifests interesting …

The shear viscosity of organic liquids is very important for industrial applications. This paper
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …

We present a method, based on the classical Green-Kubo theory of linear response, to
compute the heat conductivity of extended systems, leveraging energy-density, rather than …

We developed a systematic polarizable force field for molten trivalent rare-earth chlorides,
from lanthanum to europium, based on first-principle calculations. The proposed model was …

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from
relatively short equilibrium molecular dynamics simulations, based on the Green–Kubo …