Research Group Dr. Merle Röhr

Research focus

The Röhr group develops theoretical methods to understand and rationally design light-induced processes in electronically coupled molecular systems. Central to our work is the development of analytic many-body electronic-structure approaches for correlated excited states in molecular aggregates and complex environments, combined with quantum-classical dynamics. By linking these methods to inverse design and machine-learning strategies, we aim to derive predictive structure-function relationships and enable the rational design of photofunctional molecular systems.

Latest Publications

2026[ to top ]

Fackelmayer, J., Bühler, M., Müller, M., Helten, H., Fischer, I., & Röhr, M. I. S. (2026). Hidden excimer formation in the gas-phase photodynamics of a BN-doped phenanthrene. https://arxiv.org/abs/2607.22326
- [ BibTeX ]
- [ URL ]
@preprint{fackelmayer2026hiddenexcimerformationgasphase, author = {Fackelmayer, Jonas and Bühler, Michael and Müller, Michael and Helten, Holger and Fischer, Ingo and Röhr, Merle I. S.}, keywords = {from:jog36xm}, title = {Hidden excimer formation in the gas-phase photodynamics of a BN-doped phenanthrene}, year = 2026 }
Bühler, M., & Röhr, M. I. S. (2026). Asymmetric planar-to-Dewar isomerisation in BN-doped naphthalene: mechanistic implications for molecular solar thermal storage. Physical Chemistry Chemical Physics, 28(32), 19430–19442. https://doi.org/10.1039/d6cp01750a
- [ BibTeX ]
- [ URL ]
- [ DOI ]
@article{B_hler_2026, author = {Bühler, Michael and Röhr, Merle I. S.}, journal = {Physical Chemistry Chemical Physics}, keywords = {website_roehr}, number = 32, pages = {19430–19442}, publisher = {Royal Society of Chemistry (RSC)}, title = {Asymmetric planar-to-Dewar isomerisation in BN-doped naphthalene: mechanistic implications for molecular solar thermal storage}, volume = 28, year = 2026 }
Hennemann, J., Neudörfl J.-M., Röhr M. I. S., & Ravat, P. (2026). Antiaromaticity as a Design Principle for Magnetically Enhanced Chiroptical Anisotropy. Journal of the AmericanChemical Society, 148(30), 32101–32107. https://doi.org/10.1021/jacs.6c07069
- [ BibTeX ]
- [ URL ]
- [ DOI ]
@article{Hennemann_2026, author = {Hennemann, Johannes and Neudörfl, Jörg-M. and Röhr, Merle I. S. and Ravat, Prince}, journal = {Journal of the AmericanChemical Society}, keywords = {from:jog36xm}, number = 30, pages = {32101–32107}, publisher = {American Chemical Society (ACS)}, title = {Antiaromaticity as a Design Principle for Magnetically Enhanced Chiroptical Anisotropy}, volume = 148, year = 2026 }