Wortmarke der Ruhr-Universität Bochum

Center for Theoretical Chemistry

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 including machine learning of highly accurate interactions in the realm of complex many-body systems at finite temperatures (Marx), the development of response methods, photochemistry and optical properties (Hättig), as well as biomolecular simulations on large time- and length-scales (Schäfer).
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.