We re-examine the problem of the dielectric response of highly polar liquids such as water in
confinement between two walls using simple two-variable density functional theory involving …

We investigate the orientational properties of a homogeneous and inhomogeneous
tetrahedral four-patch fluid (Bol–Kern–Frenkel model). Using integral equations, either (i) …

This paper presents the first implementation of a coupling between advanced wavefunction
theories and molecular density functional theory (MDFT). This method enables the modeling …

This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …

Classical density functional theory (CDFT) provides a rigorous theoretical framework for the
statistical mechanics based analysis of many-body systems. This approach has proven to be …

The hydration of hydrophobic solutes is intimately related to the spontaneous formation of
cavities in water through ambient density fluctuations. Information theory-based modeling …

A four-state one-dimension discrete spin model with the nearest neighbor and partial next
nearest neighbor lattice interactions is proposed for describing electrical double layer …

The structure of the double-layer formed at the surface of carbon electrodes is governed by
the interactions between the electrode and the electrolyte species. However, carbon is …

The development of accurate statistical mechanics models of molecular liquid systems is a
problem of great practical and fundamental importance. Site-density functional theory …

Environmental concerns are driving the search for greener yet efficient solvents.
Supercritical CO 2 (scCO 2) is a promising candidate due to its non-toxicity and the potential …