Ab initio geometry optimization for large molecules. - Frank Eckert; Peter Pulay; Hans-Joachim Werner (J. Comput. Chem., 1997)

COSMO-RS: A novel view to physiological solvation and partition questions. - Andreas Klamt; Frank Eckert; Martin Hornig (J. Comput. Aided Mol. Des., 2001)

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. - Andreas Klamt; Frank Eckert; Martin Hornig; Michael E. Beck; Thorsten Bürger (J. Comput. Chem., 2002)

A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt. - Andreas M. Zissimos; Michael H. Abraham; Andreas Klamt; Frank Eckert; John Wood (J. Chem. Inf. Comput. Sci., 2002)

Accurate prediction of basicity in aqueous solution with COSMO-RS. - Frank Eckert; Andreas Klamt (J. Comput. Chem., 2006)

Prediction of acidity in acetonitrile solution with COSMO-RS. - Frank Eckert; Ivo Leito; Ivari Kaljurand; Agnes Kütt; Andreas Klamt; Michael Diedenhofen (J. Comput. Chem., 2009)

Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set. - Andreas Klamt; Frank Eckert; Jens Reinisch; Karin Wichmann (J. Comput. Aided Mol. Des., 2016)

COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge. - Michael Diedenhofen; Frank Eckert; Selman Terzi (J. Comput. Aided Mol. Des., 2023)