Carolin Müller

Carolin Müller is a Juniorprofessor for the Theory of Electronically Excited States at the Friedrich-Alexander University Erlangen-Nuremberg since November 2023. Previously, she was a Feodor Lynen Postdoctoral Researcher at the University of Luxembourg (June 2022-October 2023) and a Postdoctoral Researcher at Friedrich Schiller University Jena (March 2021-May 2022).

Dr. Müller received her B.Sc. (2016) and M.Sc. (2018) in Chemistry from Friedrich Schiller University Jena, followed by her Ph.D. (Dr. rer. nat) in 2021 from the same institution. Her doctoral research focused on "Towards Operando Spectroscopy of Supramolecular Photocatalysts – A Case Study on Ru-dppz-derived Systems" under the supervision of Prof. B. Dietzek-Ivanšić.

Dr. Müller's research focuses on the theoretical understanding of photoinduced processes in molecules and materials. Her group (CPC Group) investigates electron transfer processes, isomerization reactions, and excited-state dynamics with the goal of controlling and optimizing light-driven processes for increased reactivity and efficiency. Her work combines computational chemistry, spectroscopy, and machine learning approaches, specifically utilizing methods like TD-DFT, CASSCF, molecular/quantum dynamics, and cheminformatics techniques including SVD, MCR, and global/target lifetime analysis.

Her recent publications demonstrate a strong interdisciplinary approach spanning computational chemistry, spectroscopy, and machine learning. Key themes include nonadiabatic molecular dynamics, excited-state simulations, photoswitch design, photocatalysis, and the development of computational tools like KiMoPack for kinetic modeling. Her work often bridges theoretical predictions with experimental validation through close collaboration with spectroscopy research groups.

• Feodor Lynen Research Fellowship (Alexander von Humboldt Foundation)
• Thuringian Research Award 2023 for Applied Research
• Albert-Weller Award (German Chemical Society)
• Dissertation Award (Faculty of Chemistry and Earth Sciences)
• FCI Kekulé PhD fellowship

As a Juniorprofessor, Dr. Müller leads the CPC Group at FAU, where she mentors students in computational chemistry research. She has developed expertise in combining spectroscopic techniques (resonance Raman, transient absorption, and time-resolved emission spectroscopy) with computational methods and cheminformatics approaches. She also actively contributes to the scientific community through service roles including co-organizing the ESTML 2023 Workshop and serving as an active member in the yPC organization of the German Bunsen Society.

Dr. Müller is actively developing the CPC Group research program at the Computer Chemistry Center, focusing on light-induced physical processes and chemical reactions. Her group combines quantum chemistry, chemoinformatics, and experimental spectroscopy to reveal mechanisms behind photoinduced phenomena and optimize light-driven processes.