Martin Kaupp

Prof. Dr. Martin Kaupp is a Professor in the Department of Theoretical Chemistry - Quantum Chemistry at the Institute of Chemistry, Faculty II - Mathematics and Natural Sciences, Technical University of Berlin. He leads a research group focused on quantum chemical methods and their applications in inorganic and bio-inorganic systems.

His primary research interests include:

• Density functional theory
• Computation of NMR and EPR parameters
• Computational bio-inorganic chemistry
• Quantum chemical applications to inorganic and organometallic systems
• Relativistic quantum chemistry

The recent publications of Prof. Kaupp and his collaborators span topics in bioinorganic chemistry, spectroscopy simulation (NMR, EPR, NRVS), relativistic effects in heavy-element chemistry, and the electronic structure of transition metal and main-group compounds. Key themes include hydrogenase enzyme mechanisms, spin-orbit coupling effects on NMR shifts, and the development of theoretical models for magnetic systems.

No scientific awards are mentioned in the provided text.

Prof. Kaupp's research group includes several members such as Dr. Alexey Arbuznikov, Susanne Fürst, Frozen Jameel, Nóra Kovács, Sebastian Kraus, Morten Lehmann, Ché Aristid Napoléon Karim Nicola Netzer, Maria Ulrike Niederberger, Sadia Riaz, Adrian Rodriguez Weber, Smrithi Suresh Babu, and Artur Wodynski. While specific PhD or Master’s advisees are not explicitly listed, the group conducts extensive collaborative research, as evidenced by numerous co-authored publications. The group is involved in UniCat research fields and projects such as the MAG-ReSpect program and the development of relativistic quantum chemical methods.

The research is conducted within the Theoretical Chemistry - Quantum Chemistry group at TU Berlin, focusing on computational modeling and simulation of chemical systems.