Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models
Ismail Can Oğuz, Dario Vassetti, Frédèric Labat
Topics & Concepts
SolvationImplicit solvationChemistrySolvation shellThermodynamicsMoleculeComputational chemistryStatistical physicsChemical physicsPhysicsOrganic chemistrySpectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesFree Radicals and Antioxidants