In this review, we summarize recent theoretical and computational developments in the field
of smart responsive materials, together with complementary experimental data. A material is …

Ionic liquids (ILs) are used in a variety of technological and biological applications. Recent
experimental and simulation results reveal the influence of aqueous ionic liquids on the …

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

Deep eutectic solvents (DESs) have emerged as a cheaper and greener alternative to
conventional organic solvents. Choline chloride (ChCl) mixed with urea at a molar ratio of 1 …

Abstract The Kirkwood-Buff (KB) theory provides a rigorous framework to predict
thermodynamic properties of isotropic liquids from the microscopic structure. Several …

The computation of Kirkwood–Buff integrals (KBIs) using molecular simulations of closed
systems is challenging due to finite system-size effects. One of the problems involves the …

Polymeric materials are ubiquitous in our everyday life, where they find a broad range of
uses—spanning across common household items to advanced materials for modern …

The Kirkwood–Buff theory is a cornerstone of the statistical mechanics of liquids and
solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood …

The modelling of thermodynamic properties of liquids from local density fluctuations is
relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory …

The thermodynamics, structures, and applications of thermoresponsive systems, consisting
primarily of water solutions of organic salts, are reviewed. The focus is on organic salts of …