'ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort. - Gerhard Bringmann; Stefan Güssregen; Holger Busse (J. Comput. Aided Mol. Des., 1992)

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)

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. - Stefan Güssregen; Hans Matter; Gerhard Hessler; Marco Müller 002; K. Friedemann Schmidt; Timothy Clark (J. Chem. Inf. Model., 2012)

Quantum Mechanics-Based Properties for 3D-QSAR. - Ahmed M. El Kerdawy; Stefan Güssregen; Hans Matter; Matthias Hennemann; Timothy Clark (J. Chem. Inf. Model., 2013)

Quantum-mechanics-based molecular interaction fields for 3D-QSAR. - Ahmed M. El Kerdawy; Stefan Güssregen; Hans Matter; Matthias Hennemann; Timothy Clark (J. Cheminformatics, 2014)

Parameterization to NDDO-based polarizable force field. - Heike Thomas; Matthias Hennemann; Stefan Güssregen; Timothy Clark (J. Cheminformatics, 2014)

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)

The hpCADD NDDO Hamiltonian: Parametrization. - Heike Thomas; Matthias Hennemann; Patrick Kibies; Franziska Hoffgaard; Stefan Güssregen; Gerhard Hessler; Stefan M. Kast; Timothy Clark (J. Chem. Inf. Model., 2017)

The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. - Nicolas Tielker; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2018)

The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. - Nicolas Tielker; Daniel Tomazic; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2020)

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? - Nicolas Tielker; Lukas Eberlein; Gerhard Hessler; K. Friedemann Schmidt; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)

SAMPL7 physical property prediction from EC-RISM theory. - Nicolas Tielker; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)