Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

Porous polymer and copolymer membranes are useful for ultrafiltration of functional
macromolecules, colloids, and water purification. In particular, block copolymer membranes …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …

We present a new model of adsorption on micro-mesoporous carbons based on the
quenched solid density functional theory (QSDFT). QSDFT quantitatively accounts for the …

Computer simulations are an important implementation to experimental methods working on
polymer nanocomposites (PNCs), which have advanced properties because of their unique …

Because of the effect of nanoscale confinement, the phase behavior of fluids confined in
nanopores differs significantly from that observed in a PVT cell. In this paper, the cubic Peng …

We present a novel quenched solid density functional theory (QSDFT) model of adsorption
on heterogeneous surfaces and porous solids, which accounts for the effects of surface …