Abstract Active matter, responsive (“smart”) materials and materials under time-dependent
load are systems out of thermal equilibrium. To construct coarse-grained models for such …

High-entropy materials have attracted considerable interest due to the combination of useful
properties and promising applications. Predicting their formation remains the major …

The stationary points of a potential energy surface provide a convenient framework for
coarse-graining calculations of thermodynamics and kinetics. Thermodynamic properties …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

We survey the electronic structure and magnetic properties of two-dimensional (2D) MPX 3
(M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X= S, Se, Te) transition-metal chalcogenophosphates …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

Computing properties of molecular systems rely on estimating expectations of the
(unnormalized) Boltzmann distribution. Molecular dynamics (MD) is a broadly adopted …

Biomolecular condensates undergirded by phase separations of proteins and nucleic acids
serve crucial biological functions. To gain physical insights into their genetic basis, we study …

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …

Familiar concepts for small molecules may require reinterpretation for larger systems. For
example, rearrangements between geometrical isomers are usually considered in terms of …