The Computer-Chemie-Centrum (CCC) was founded in 1993 as a central facility of the Faculty of Natural Sciences II (Chemistry, Pharmacy and Biology) and was later integrated into the Department of Chemistry and Pharmacy. CCC houses the research groups of Profs. Tim Clark, Petra Imhof, Bernd Meyer, Carolin Müller, and Dirk Zahn with a total of approximately 50 researchers.

The research topics treated in CCC range from protein and DNA simulations and computational drug design to simulation and design of new materials. Together, the three groups in CCC use a spectrum of calculational techniques from classical molecular dynamics and semiempirical molecular orbital theory to density-functional theory and high-level ab initio calculations. Groups from CCC are involved in Sonderforschungsbereich 1719 “ChemPrint”, in the Interdisciplinary Center for Molecular Materials (ICMM) and in the Excellence Cluster Engineering of Advanced Materials (EAM). CCC offers teaching in molecular modeling, materials simulation and computational drug design.