The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …

We investigate the origin of the density depletion and enhanced density fluctuations that
occur in water in the vicinity of an extended hydrophobic solute. We argue that both …

Solvation free energies are efficiently predicted by molecular density functional theory if one
corrects the overpressure introduced by the usual homogeneous reference fluid …

We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …

Most of the performances of electrochemical devices are governed by molecular processes
taking place at the solution-electrode interfaces, and molecular simulation is the main way to …

Solvation effects can have a tremendous influence on chemical reactions. However, precise
quantum chemistry calculations are most often done either in vacuum neglecting the role of …

We critically assess the capabilities of classical density functional theory (DFT) based on the
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state to predict the …

Recent developments and applications in theoretical methods focusing on drug design and
particularly on the solvent effect in molecular recognition based on the three-dimensional …

We show that generalized spherical harmonics are well suited for representing the space
and orientation molecular density in the resolution of the molecular density functional theory …

The capability of molecular density functional theory in its lowest, second-order
approximation, equivalent to the hypernetted chain approximation in integral equations, to …