Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites. - Philipp Pracht; Christoph Alexander Bauer; Stefan Grimme (J. Comput. Chem., 2017)

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. - Christoph Alexander Bauer; Gisbert Schneider; Andreas H. Göller (J. Cheminformatics, 2019)

How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry. - Christoph Alexander Bauer (J. Chem. Inf. Model., 2019)

Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions. - Olaf Wiest; Christoph Alexander Bauer; Paul Helquist; Per-Ola Norrby; Samuel Genheden (J. Chem. Inf. Model., 2024)