Rochus Schmid

Prof. Rochus Schmid is an active faculty member at Ruhr-Universität Bochum where he serves as apl. Prof. for Inorganic Chemistry in the Faculty of Chemistry and Biochemistry. He leads the Computational Materials Chemistry (CMC) group and serves as a Principal Investigator for the Collaborative Research Centre / Transregio 247. His research focuses on developing theoretical methods for simulating complex systems in materials chemistry on an atomistic level, with particular emphasis on bridging length and time scales in computational modeling.

Dr. Schmid completed his Habilitation in Inorganic Chemistry at Ruhr-Universität Bochum in 2009 and earned his doctoral degree from Technische Universität München in 1997. His academic journey includes postdoctoral research at the University of Calgary under Prof. Tom Ziegler, followed by positions at TU München before joining Ruhr-Universität Bochum in 2003 as a Groupleader.

His research interests span computational chemistry methods development, particularly for nanoporous materials. He has pioneered force field development for Metal-Organic Frameworks (MOF-FF) and developed a Real Space DFT code for electrified interfaces. His work addresses fundamental challenges in simulating materials systems across multiple scales, from quantum mechanical calculations to classical molecular dynamics. The CMC group investigates applications in MOFs/COFs, electrochemical systems, combustion processes, and molecular nanosystems including self-assembled rotors.

Analysis of his recent publications reveals consistent focus on computational modeling of MOF flexibility, phase transitions, and adsorption phenomena. His work demonstrates expertise in both method development (force fields, DFT implementations) and application to real materials problems, particularly in energy-related applications like hydrogen storage and catalysis.

As an academic advisor, Prof. Schmid has mentored numerous PhD students and postdoctoral researchers. His group currently includes several active PhD students working on projects funded by CRC/TRR 247 and other collaborative initiatives. He has also served as study counselor for BSc and MSc Chemistry programs at Ruhr-Universität Bochum since 2012.

The CMC group operates within the Chair of Inorganic Chemistry 2 at Ruhr-Universität Bochum, maintaining strong collaborations with experimental groups both within the university and internationally. The group's work is characterized by close integration between methodological development and application to materials chemistry problems, with particular emphasis on creating computational tools that bridge multiple scales of modeling.