Material integration strategies, such as epitaxial growth, usually involve strong chemical
bonds and are typically limited to materials with strict structure matching and processing …

The interface is the device. As the feature size rapidly shrinks, silicon‐based electronic
devices are facing multiple challenges of material performance decrease and interface …

Heterostructures with designable electronic interfaces represent the material foundation for
modern electronic and optoelectronic devices. The conventional heterostructures rely on …

Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical
regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric …

The transport coefficients, such as viscosity, thermal conductivity, diffusion coefficient and
thermal diffusion factor of helium-argon and neon-argon mixtures at low density are …

A molecular thermodynamic-based approach has been previously employed to correlate the
surface tension of ionic liquids (ILs). This paper aims to calculate further property of ILs, the …

Using expanded Wang–Landau simulations, we show that taking into account the many-
body interactions results in sharp changes in the grand-canonical partition functions of …

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations.
IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of …

Vapor–liquid equilibria and thermodynamic properties of saturated argon and krypton were
calculated by semi-classical Monte Carlo simulations with the NpT+ test particle method …

The intermolecular interaction potentials of the dimers H 2 single bondH 2 and H 2 single
bondO 2 were calculated from quantum mechanics, using coupled-cluster theory CCSD (T) …