285 citations
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Showing 2017 · physics.chem-phShow all
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physics.chem-ph2017★ 3 cited
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…
physics.chem-ph2017★ 50 cited
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…