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physics.chem-ph2014★ 17 cited
Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory
Guillaume Jeanmairet, Virginie Marry, Maximilien Levesque +2
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on t…
physics.chem-ph2012★ 27 cited
Solvation of complex surfaces via molecular density functional theory
Maximilien Levesque, Virginie Marry, Benjamin Rotenberg +3
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of…