Merle I. S. Röhr

Dr. Merle I. S. Röhr serves as a Junior Group Leader at the Center for Nanosystems Chemistry, University of Würzburg, where she develops and applies advanced theoretical methodologies to investigate aggregation-induced functions in supramolecular structures. Her research bridges computational and experimental approaches to understand complex molecular behaviors in both ground and excited states.

Her scientific focus encompasses Supramolecular Chemistry, Theoretical Chemistry, Quantum Chemistry, Photochemistry, Catalysis, Molecular Dynamics, and Computational Chemistry. Dr. Röhr specifically investigates how supramolecular systems facilitate (photo-)catalytic reactions and how structural motifs affect charge and exciton transport, applying innovative real-time dynamics simulation techniques to uncover mechanistic details of these processes.

Her methodological expertise includes QM/MM simulations, quantum-classical dynamics, accelerated dynamics, ab initio methods, and (TD-)DFT techniques. Analysis of her publication record reveals strong interdisciplinary work spanning crystallography, stereochemistry, water oxidation catalysis, and excimer formation mechanisms, demonstrating her ability to connect theoretical predictions with experimental observations in materials science and energy research.

• 2017-present: Junior Group Leader, Center for Nanosystems Chemistry, University of Würzburg
• 2016-2017: Postdoctoral Studies, CU Boulder, Colorado, USA
• 2016: Dr. rer. nat. (Theoretical Physics), Free University of Berlin