93 citations · 677 across the 26 of their papers we have counts for
27 papers
Accurate Solvation Properties in supercritical CO with Molecular Density Functional Theory
Mohamed Houssein Mohamed, Odette Tannous, Camille Muller +4
Supercritical CO is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties -- the s…
A Molecular Density Functional Theory of aqueous electrolytic solution
Guillaume Jeanmairet, Luc Belloni, Daniel Borgis
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolyt…
The orientational structure of a model patchy particle fluid: simulations, integral equations, density functional theory and machine learning
Alessandro Simon, Luc Belloni, Daniel Borgis +1
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral 4-patch fluid (Kern--Frenkel model). Using integral equations, either (i) HNC or (ii) a m…
Molecular integral equations theory in the near critical region of CO2
Mohamed Houssein Mohamed, Luc Belloni, Daniel Borgis +2
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for r…
Dielectric response of confined water films: Insights from classical DFT
Daniel Borgis, Damien Laage, Luc Belloni +1
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory in…
Tackling solvent effect by coupling electronic and molecular Density Functional Theory
Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
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 o…