Continuum solvation models provide an efficient means to account for solvent effects by replacing discrete solvent molecules with a homogeneous dielectric medium characterised by its permittivity.

Using machine learning, MIT chemical engineers have created a computational model that can predict how well any given molecule will dissolve in an organic solvent—a key step in the synthesis of nearly ...

Solvation thermodynamics examines the energetic changes that occur when a solute is transferred from the gas phase or another medium into water. Key contributions to the overall free energy of ...