93 citations · 677 across the 26 of their papers we have counts for
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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…
Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals
Volodymyr Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque +1
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 Functio…
Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections
Volodymyr P. Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque +1
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representa…