The microscopic behavior of water under different conditions and in different environments
remains the subject of intense debate. A great number of the controversies arise due to the …

Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …

The virial equation of state (VEOS) provides a rigorous bridge between molecular
interactions and thermodynamic properties. The past decade has seen renewed interest in …

Virial coefficients B n of three-dimensional hard spheres are reported for n= 5 to 11, with
precision exceeding that presently available in the literature. Calculations are performed …

A potential energy surface for the water dimer with explicit dependence on monomer
coordinates is presented. The surface was fitted to a set of previously published interaction …

We present Mayer-sampling Monte Carlo calculations of the quantum Boltzmann
contribution to the virial coefficients B n, as defined by path integrals, for n= 2 to 4 and for …

FEASST is an open-source Monte Carlo software package for particle-based simulations.
This software, which was released in 2017, has been used to study phase equilibrium, self …

We develop a multiscale coarse-grain model of the NIST Monoclonal Antibody Reference
Material 8671 (NISTmAb) to enable systematic computational investigations of high …

We present values for 4He of temperature-dependent acoustic virial coefficients that appear
in series expansions for the speed of sound in the gas (AVEOS). Coefficients are computed …

The thermodynamic properties of ferrofluids in applied magnetic fields are examined using
theory and computer simulation. The dipolar hard sphere model is used. The second and …