Prediction of tautomer ratios by embedded-cluster integral equation theory. - Stefan M. Kast; Jochen Heil; Stefan Güssregen; K. Friedemann Schmidt (J. Comput. Aided Mol. Des., 2010)

Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory. - Stefan M. Kast; Jochen Heil; Stefan Güssregen; K. Friedemann Schmidt (J. Comput. Aided Mol. Des., 2010)

Structure and thermodynamics of nonaqueous solvation by integral equation theory. - Roland Frach; Jochen Heil; Stefan M. Kast (J. Cheminformatics, 2012)

Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions. - Jochen Heil; Roland Frach; Stefan M. Kast (J. Cheminformatics, 2012)

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. - Nicolas Tielker; Daniel Tomazic; Jochen Heil; Thomas Kloss; Sebastian Ehrhart; Stefan Güssregen; K. Friedemann Schmidt; Stefan M. Kast (J. Comput. Aided Mol. Des., 2016)

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. - Stefan Güssregen; Hans Matter; Gerhard Hessler; Evanthia Lionta; Jochen Heil; Stefan M. Kast (J. Chem. Inf. Model., 2017)