Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). - Octav Caldararu; Martin A. Olsson; Christoph Riplinger; Frank Neese; Ulf Ryde (J. Comput. Aided Mol. Des., 2017)

A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry. - Michael Edmund Beck; Jacopo Negroni; Svend Matthiesen; Michael Kohnen; Christoph Riplinger (J. Comput. Aided Mol. Des., 2021)

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. - Michael Edmund Beck; Christoph Riplinger; Frank Neese; Giovanni Bistoni (J. Comput. Chem., 2021)

Quantum computing in pharma: A multilayer embedding approach for near future applications. - Róbert Izsák; Christoph Riplinger; Nick S. Blunt; Bernardo de Souza; Nicole Holzmann; Ophelia Crawford; Joan Camps; Frank Neese; Patrick Schopf (J. Comput. Chem., 2023)

Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii. - Lukas Wittmann; Miquel Garcia-Ratés; Christoph Riplinger (J. Comput. Chem., 2025)