Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional
D Borgis, S Luukkonen, L Belloni… - The Journal of Chemical …, 2021 - pubs.aip.org
This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …
and accurately the hydration free energies of molecular solutes and the surrounding …