# Solvation of complex surfaces via molecular density functional theory.

@article{Levesque2012SolvationOC, 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}, year={2012}, volume={137 22}, pages={ 224107 } }

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…

## 31 Citations

### Molecular Density Functional Theory of Water.

- PhysicsThe journal of physical chemistry letters
- 2013

A (classical) molecular density functional theory (MDFT) of water is presented that is derived from first principles and is based on two classical density fields, a scalar one, the particle density, and a vectorialOne, the multipolar polarization density.

### Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

- Chemistry
- 2017

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 hypernetted-chain…

### Molecular Density Functional Theory under homogeneous reference fluid approximation

- Chemistry
- 2017

Solvation properties play an important role in chemical and bio-chemical issues. The molecular density functional theory (MDFT) is one of the frontier numerical methods to evaluate these properties,…

### Tackling solvent effects by coupling electronic and molecular Density Functional Theory.

- Chemistry, PhysicsJournal of chemical theory and computation
- 2020

A new method coupling a quantum description of the solute using electronicdensity functional theory with a classical grand-canonical treatment of the solvent using molecular density functional theory is proposed, providing a detailed molecular picture of the evolution of the liquid solvent structure along the reaction pathway.

### Tackling solvent effect by coupling electronic and molecular Density Functional Theory

- Chemistry, Physics
- 2020

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

### Molecular density functional theory of water describing hydrophobicity at short and long length scales.

- Physics, ChemistryThe Journal of chemical physics
- 2013

An extension of the recently introduced molecular density functional theory of water to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers, yields reasonable solvation structure and free energy of hard or soft spheres of increasing size.

### Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.

- ChemistryThe journal of physical chemistry letters
- 2014

This work shows that the hydration free-energies computed for a data set of 500 organic compounds are of similar quality as those obtained from molecular dynamics free-energy perturbation simulations, with a computer cost reduced by 2-3 orders of magnitude.

### Improved association in a classical density functional theory for water.

- PhysicsThe Journal of chemical physics
- 2014

A functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations is developed and incorporated into the association term of the free energy functional for water, improving its description of hydrogen bonding.

### Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals

- Physics
- 2015

Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory…

### Classical density functional theory to tackle solvation in molecular liquids

- Chemistry
- 2015

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of…

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