D. Borgis

Accurate Solvation Properties in Supercritical CO2 with Molecular Density Functional Theory.

Supercritical CO2 is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties─the solvation free energy and the solvation structure─both accurately and at low computational cost. We show here that classical density functional the...