At the Center for Theoretical Chemistry of the University of Bochum (Director: Professor Dominik Marx) there are several scientifically active research groups. All groups share a common interest and quest to understand "molecular systems within the framework of quantum mechanics" and cover altogether a wide spectrum in theoretical chemistry, which reaches into the realms of theoretical biology and theoretical physics. Specific research areas are dynamical ab initio simulations of complex many-body systems at finite temperatures (Marx), the development of response methods, photochemistry and optical properties (Hättig), biomolecular simulations on large time- and length-scales (Schäfer), and the development of neuronal network methods for the heterogenous catalysis (Behler), as well as the development and applications of density matrix renormalization group theory for complex molecular systems (Römelt).
Last but not least, spectroscopy and surface science with emphasis on excited electronic states, magnetic exchange couplings and periodic systems is the topic of an active Emeritus research group (Staemmler). The first Chair Professor from 1973 to 1998, (Werner Kutzelnigg (1933-2019), remained scientifically highly productive for many years after his formal retirement working on highly accurate methods for small molecules with a focus on electron correlation and relativity.
- List of all members
- List of the members of the Marx group
- List of the members of the Hättig group
- List of the members of the Schäfer group
- List of the members of the Behler group
- List of the members of the Römelt group
- List of the members of the Staemmler group
- List of the members of the Kutzelnigg group
- List of associated members
- List of alumni