Quantum chemistry and statistical thermodynamics tools for prediction of physical, chemical properties: COSMOtherm predicts boiling points, vapor pressures, solubilities, ADME properties, cocrystals, partition coefficients, phase equilibria, phase diagrams, azeotropes, reaction thermodynamics, activity coefficients, etc. of pure compounds, ionic liquids, and mixtures.
COSMOmic models Micelles, biomembranes.
ParaSurf calculates electronic properties on molecular surfaces for 3D-QSAR, ligand docking, reactivity prediction, 450 drug metabolism, etc. Caddles are web-based molecular modeling; EMPIRE is highly-parallel quantum chemistry.
TURBOMOLE DFT is designed for speed, robustness, for large molecules and condensed phase simulation.
MOPAC2012, most popular semiempirical quantum chemistry package, includes all elements PM7, Mozyme for macromolecules.