Merle Röhr

Dr. Merle Röhr leads the Theoretical Supramolecular Chemistry Junior Research Group at the Center for Nanosystems Chemistry within the Faculty of Chemistry and Pharmacy at Julius-Maximilians-Universität Würzburg. Her research focuses on developing and applying theoretical methodologies to investigate aggregation-induced functions in supramolecular structures in both ground and excited states. She specializes in understanding how supramolecular systems facilitate (photo-)catalytic reactions and how structural motifs affect charge and exciton transport through advanced atomistic dynamics simulation techniques.

Dr. Röhr's research interests span theoretical supramolecular chemistry, aggregation-induced phenomena, photo-catalysis, charge and exciton transport mechanisms, and molecular dynamics simulation. Her work bridges computational chemistry with experimental validation to understand complex molecular behaviors at the quantum level. She has developed innovative approaches for exploring functional landscapes and screening molecular configurations with specific properties, particularly in the context of singlet fission and excited state processes.

Analysis of Dr. Röhr's publication record reveals a strong focus on understanding electronic structure-property relationships in supramolecular systems. Her most recent work demonstrates expertise in singlet fission mechanisms, particularly in perylene-based systems, where she has developed computational methods to identify optimal molecular packing arrangements. Her research spans multiple disciplines including physical chemistry, materials science, and computational chemistry, with applications in photovoltaics, molecular electronics, and catalysis. The consistent theme across her publications is the development of theoretical frameworks to predict and control molecular behavior in complex aggregated systems.

As leader of a junior research group, Dr. Röhr directs a team focused on computational investigations of supramolecular structures. Her group develops and applies advanced simulation techniques to study molecular aggregates, particularly examining how structural motifs influence electronic properties and functional behavior. The research environment combines theoretical methodology development with application to specific chemical systems, creating a bridge between fundamental quantum mechanics and practical materials design.