Solvation of complex surfaces via molecular density functional theory.

  title={Solvation of complex surfaces via molecular density functional theory.},
  author={Maximilien Levesque and Virginie Marry and Benjamin Rotenberg and Guillaume Jeanmairet and Rodolphe Vuilleumier and Daniel Borgis},
  journal={The Journal of chemical physics},
  volume={137 22},
We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational, and energetic solvation properties that are on a par with all-atom molecular simulations… 

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