Research Interests

We develop and apply theoretical methodology suitable to investigate aggregation-induced functions in supramolecular structures in the ground and excited state. In particular, we study how supramolecular systems can facilitate (photo-)catalytic reactions and how structural motifs effect charge and exciton transport. We apply new real-time dynamics simulation techniques allowing us to gain insight into the mechanistic details of these processes. Furthermore, we aim to understand how molecular aggregates are formed and thus, how the formation towards desired structural motifs can be controlled.

Methods and Techniques

QM/MM simulations, quantum-classical dynamics, accelerated dynamics, ab initio methods, (TD-)DFT, (TD-)DFT-B.

Key Publications

A. Nowak-Król, M. I. S. Röhr et al., Angew. Chem. Int. Ed. 2017, 56, 11774, Crystalline π-Stack Containing Five Stereoisomers: Insights into Conformational Isomorphism, Chirality Inversion and Disorder
DOI: 10.1002/anie.201705445

V. Kunz et al., Energy Environ. Sci., 2017,10, 2137-2153, Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles
DOI:10.1039/C7EE01557G

J. Hoche, H.C. Schmitt, A. Humeniuk, I. Fischer, R. Mitric, M. I. S. Röhr*, Phys. Chem. Chem. Phys. 2017,19, 25002, The Mechanism of Excimer Formation: An Experimental and Theoretical Study on the Pyrene Dimer
DOI: 10.1039/C7CP03990E