Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

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

(2013) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis

(2013) V. Marry et al.   Journal of Physical Chemistry C

Molecular Density Functional Theory of Water

(2013) Guillaume Jeanmairet et al.   Journal of Physical Chemistry Letters

Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

(2012) Daniel Borgis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys

(2012) Maximilien Levesque et al.   PHYSICAL REVIEW B

Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics

(2011) Virginie Marry et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular density functional theory of solvation: From polar solvents to water

(2011) Shuangliang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

An improved coarse-grained model of solvation and the hydrophobic effect

(2011) Patrick Varilly et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrodynamics in Clay Nanopores

(2011) Alexandru Boţan et al.   Journal of Physical Chemistry C

Molecular Explanation for Why Talc Surfaces Can Be Both Hydrophilic and Hydrophobic

(2011) Benjamin Rotenberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

(2011) Maximilien Levesque et al.   PHYSICAL REVIEW B

Self-diffusion of ions in charged nanoporous media

(2011) Marie Jardat et al.   Soft Matter

Magnetic cluster expansion model for bcc-fcc transitions in Fe and Fe-Cr alloys

(2010) M. Yu. Lavrentiev et al.   PHYSICAL REVIEW B

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

(2009) Lionel Gendre et al.   CHEMICAL PHYSICS LETTERS

Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays

(2009) Marie Jardat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Incorporating Dipolar Solvents with Variable Density in Poisson-Boltzmann Electrostatics

(2008) Cyril Azuara et al.   BIOPHYSICAL JOURNAL

Treatment of charged solutes in three-dimensional integral equation theory

(2008) Thomas Kloss et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach

(2008) Thomas Kloss et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Recognition in Biomolecules Studied by Statistical-Mechanical Integral-Equation Theory of Liquids

(2008) Norio Yoshida et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and dynamics of water at a clay surface from molecular dynamics simulation

(2008) Virginie Marry et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS