93 citations · 677 across the 26 of their papers we have counts for
3 papers · 1 filter
Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water
Cédric Gageat, Luc Belloni, Daniel Borgis +1
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual…
Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
V. Sergiievskyi, M. Levesque, B. Rotenberg +1
For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent,…
Efficient molecular density functional theory using generalized spherical harmonics expansions
Lu Ding, Maximilien Levesque, Daniel Borgis +1
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 theo…