We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD)
method in which the quasi-centroid potential of mean force is approximated as a separable …

The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural
and thermodynamic properties of fluids. Combined with a suitable closure, it has been …

We study the sensitivity and practicality of Henderson's theorem in classical statistical
mechanics, which states that the pair potential v (r) that gives rise to a given pair correlation …

Calculations of pair correlations in fluids usually require resource-intensive simulations or
integral equations, while existing simple approximations lack accuracy. Here, we show that …

The determination of the pair potential v (r) that accurately yields an equilibrium state at
positive temperature T with a prescribed pair correlation function g 2 (r) or corresponding …

The Zhang–Torquato conjecture [G. Zhang and S. Torquato, Phys. Rev. E, 2020, 101,
032124.] states that any realizable pair correlation function g2 (r) or structure factor S (k) of a …

In this paper, new Newton and Gauss–Newton methods for iterative coarse-graining based
on integral equation theory are evaluated and extended. In these methods, the potential …

A key challenge for soft materials design and coarse-graining simulations is determining
interaction potentials between components that give rise to desired condensed-phase …

Coarse-grained three-dimensional (3D) architectured polymers, namely, soft-clusters,
exhibit a glassy yet melt state even at temperatures much higher than their glass transition …

The inverse Henderson problem of statistical mechanics is the theoretical foundation for
many bottom-up coarse-graining techniques for the numerical simulation of complex soft …