activity
20112017
most citedSolvation free-energy pressure corrections in the Three Dimensional Reference Interaction Site Model

88 citations · 215 across the 9 of their papers we have counts for

collaborators
Showing 2014Show all

1 paper · 1 filter

cond-mat.soft2014★ 83 cited

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…