Prof. Dr. Carolin Müller
Department of Chemistry and Pharmacy
Juniorprofessur für die Theorie elektronisch angeregter Zustände
Nägelsbachstr. 25
91052 Erlangen
- Phone number: +49 9131 85-20406
- Fax number: +49 9131 85-20404
- Email: carolin.cpc.mueller@fau.de
- Website: https://www.chemistry.nat.fau.eu/cpc-group/
Since November 2023, Carolin Müller has been an Assistant Professor for the Theory of Electronically Excited States at FAU Erlangen-Nürnberg and leads the Computational PhotoChemistry (CPC) group. Prior to this, she held postdoctoral positions at the University of Luxembourg (2022-2023) and Friedrich Schiller University Jena (2021-2022). Carolin completed her Bachelor’s (2013-2016) and Master of Science (2016-2018) degrees in chemistry at Friedrich Schiller University Jena (GER) and Dublin City University (IRL). She earned her PhD at Friedrich Schiller University Jena (GER) from 2018 to 2021, under the supervision of Benjamin Dietzek-Ivanšić at the Institute of Physical Chemistry.
Her research at FAU lies at the intersection of quantum chemistry, chemoinformatics, and spectroscopy, with a strong focus on theoretical approaches. Carolin’s work aims to advance the prediction of properties of photoexcited states and the mechanisms underlying light-induced processes and reactions by combining quantum chemical and chemoinformatic methods. She focuses on developing insight-directed simulations that are both resource- and data-efficient, systematically framing tasks such as calculating relevant structures or model constraints. The goal of her research is to contribute to the systematic understanding and optimization of light-driven processes, such as enhancing the selectivity and yield of photochemical reactions, and potentially establishing design rules — an achievement that is rare in the field of light-driven chemistry.
Beyond her research, Carolin brings people together by organizing events like the Chemical Compound Space Conference 2026 and Hackathons, fostering cross-disciplinary collaboration between fields like computer science and chemistry. She’s also passionate about supporting early-career scientists— for instance, by moderating the podcast series yPC KarrieRadio, which explores the diverse career pathways of physical chemists, and mentoring in the ARIADNE program at FAU Erlangen-Nürnberg.
Publications
- Bagemihl, B., Müller, C., Shillito, G.E., Hartkorn, M., Mengele, A.K., Kupfer, S.,... Rau, S. (2024). Steering Photoinduced Electron Transfer in Intramolecular Photocatalysts by Peripheral Ligand Control. ChemistryEurope. https://doi.org/10.1002/ceur.202300084
- Gryn’ova, G., Bereau, T., Müller, C., Friederich, P., Wade, R.C., Nunes-Alves, A.,... Merz, K. (2024). EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. Journal of Chemical Information and Modeling, 64(15), 5737-5738. https://doi.org/10.1021/acs.jcim.4c01300
- Mausenberger, S., Müller, C., Tkatchenko, A., Marquetand, P., González, L., & Westermayr, J. (2024). SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics. Chemical Science, 15(38), 15880-15890. https://doi.org/10.1039/d4sc04164j
- Góger, S., Sandonas, L.M., Müller, C., & Tkatchenko, A. (2023). Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space. Physical Chemistry Chemical Physics, 25(33), 22211-22222. https://doi.org/10.1039/d3cp02256k
- Müller, C. (2023). Illuminating Photodynamics with Machine Learning Techniques.
- Müller, C., Kaufmann, M., Brandon, M.P., Cullen, A.A., Dietzek-Ivanšić, B., & Pryce, M.T. (2023). New Twist on the Light-Switch Effect: Controlling the Fate of Excited States with pH in a 4-Hydroxy-thiazol-extended Ruthenium(II) Dppz Complex. Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.3c06179
- Brueckmann, J., Müller, C., Maisuradze, T., Mengele, A.K., Nauroozi, D., Fauth, S.,... Rau, S. (2022). Pyrimidoquinazolinophenanthroline Opens Next Chapter in Design of Bridging Ligands for Artificial Photosynthesis**. Chemistry - A European Journal. https://doi.org/10.1002/chem.202200766
- Brückmann, J., Müller, C., Friedländer, I., Mengele, A.K., Peneva, K., Dietzek-Ivanšić, B., & Rau, S. (2022). Photocatalytic Reduction of Nicotinamide Co-factor by Perylene Sensitized RhIII Complexes**. Chemistry - A European Journal, 28(61). https://doi.org/10.1002/chem.202201931
- Müller, C., Bold, S., Chavarot-Kerlidou, M., & Dietzek-Ivanšić, B. (2022). Photoinduced electron transfer in triazole-bridged donor-acceptor dyads – A critical perspective. Coordination Chemistry Reviews, 472. https://doi.org/10.1016/j.ccr.2022.214764
- Müller, C., Pascher, T., Eriksson, A., Chabera, P., & Uhlig, J. (2022). KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism. Journal of Physical Chemistry A, 126(25), 4087-4099. https://doi.org/10.1021/acs.jpca.2c00907
- Müller, C., Schwab, A., Randell, N.M., Kupfer, S., Dietzek-Ivanšić, B., & Chavarot-Kerlidou, M. (2022). A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π-Extended dppz Ligand for Light-Driven Accumulation of Multiple Reducing Equivalents. Chemistry - A European Journal, 28(18). https://doi.org/10.1002/chem.202103882
- Müller, C., Wintergerst, P., Nair, S.S., Meitinger, N., Rau, S., & Dietzek-Ivanšić, B. (2022). Link to glow - iEDDA conjugation of a Ruthenium(II) tetrazine complex leading to dihydropyrazine and pyrazine complexes with improved 1O2 formation ability. Journal of Photochemistry and Photobiology, 11. https://doi.org/10.1016/j.jpap.2022.100130
- Pfeffer, M.G., Müller, C., Kastl, E.T.E., Mengele, A.K., Bagemihl, B., Fauth, S.S.,... Rau, S. (2022). Active repair of a dinuclear photocatalyst for visible-light-driven hydrogen production. Nature Chemistry, 14(5), 500-506. https://doi.org/10.1038/s41557-021-00860-6
- Zedler, L., Müller, C., Wintergerst, P., Mengele, A.K., Rau, S., & Dietzek-Ivanšić, B. (2022). Influence of the Linker Chemistry on the Photoinduced Charge-Transfer Dynamics of Hetero-dinuclear Photocatalysts. Chemistry - A European Journal, 28(35). https://doi.org/10.1002/chem.202200490
- Zedler, L., Wintergerst, P., Mengele, A.K., Müller, C., Li, C., Dietzek-Ivanšić, B., & Rau, S. (2022). Outpacing conventional nicotinamide hydrogenation catalysis by a strongly communicating heterodinuclear photocatalyst. Nature Communications, 13(1). https://doi.org/10.1038/s41467-022-30147-4
- Giannoudis, E., Bold, S., Müller, C., Schwab, A., Bruhnke, J., Queyriaux, N.,... Chavarot-Kerlidou, M. (2021). Hydrogen Production at a NiO Photocathode Based on a Ruthenium Dye-Cobalt Diimine Dioxime Catalyst Assembly: Insights from Advanced Spectroscopy and Post-operando Characterization. ACS Applied Materials and Interfaces, 13(42), 49802-49815. https://doi.org/10.1021/acsami.1c12138
- Hniopek, J., Müller, C., Bocklitz, T.W., Schmitt, M., Dietzek-Ivanšić, B., & Popp, J. (2021). Kinetic-Model-Free Analysis of Transient Absorption Spectra Enabled by 2D Correlation Analysis. Journal of Physical Chemistry Letters, 12, 4148-4153. https://doi.org/10.1021/acs.jpclett.1c00835
- Kaufmann, M., Müller, C., Cullen, A.A., Brandon, M.P., Dietzek, B., & Pryce, M.T. (2021). Photophysics of Ruthenium(II) Complexes with Thiazole π-Extended Dipyridophenazine Ligands. Inorganic Chemistry, 60(2), 760-773. https://doi.org/10.1021/acs.inorgchem.0c02765
- Maloul, S., van den Borg, M., Müller, C., Zedler, L., Mengele, A.K., Gaissmaier, D.,... Streb, C. (2021). Multifunctional Polyoxometalate Platforms for Supramolecular Light-Driven Hydrogen Evolution**. Chemistry - A European Journal, 27(68), 16846-16852. https://doi.org/10.1002/chem.202103817
- Micheel, M., Hniopek, J., Schwiedrzik, L., Hofmeister, E., Müller, C., Putra, M.H., & Wintergerst, P. (2021). Konferenzen und Corona - Routineaufgaben, digitale Kaffeepausen, Chatdiskussionen. Nachrichten aus der Chemie, 69(3), 8-11. https://doi.org/10.1002/nadc.20214106721
- Müller, C., Friedländer, I., Bagemihl, B., Rau, S., & Dietzek-Ivanšić, B. (2021). The electron that breaks the catalyst's back - excited state dynamics in intermediates of molecular photocatalysts. Physical Chemistry Chemical Physics, 23(48), 27397-27403. https://doi.org/10.1039/d1cp04498b
- Müller, C., Isakov, D., Rau, S., & Dietzek, B. (2021). Influence of the Protonation State on the Excited-State Dynamics of Ruthenium(II) Complexes with Imidazole π-Extended Dipyridophenazine Ligands. Journal of Physical Chemistry A, 125(27), 5911-5921. https://doi.org/10.1021/acs.jpca.1c03856
- Seidler, B., Sittig, M., Zens, C., Tran, J.H., Müller, C., Zhang, Y.,... Dietzek, B. (2021). Modulating the Excited-State Decay Pathways of Cu(I) 4 H-Imidazolate Complexes by Excitation Wavelength and Ligand Backbone. Journal of Physical Chemistry B, 125(41), 11498-11511. https://doi.org/10.1021/acs.jpcb.1c06902
- Mengele, A.K., Müller, C., Nauroozi, D., Kupfer, S., Dietzek, B., & Rau, S. (2020). Molecular scylla and charybdis: Maneuvering between pH sensitivity and excited-state localization in ruthenium Bi(benz)imidazole complexes. Inorganic Chemistry, 59(17), 12097-12110. https://doi.org/10.1021/acs.inorgchem.0c01022
- Müller, C., Schulz, M., Obst, M., Zedler, L., Gräfe, S., Kupfer, S., & Dietzek, B. (2020). Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4 H-imidazolate Complexes: A Spectroscopic and Theoretical Study. Journal of Physical Chemistry A, 124(33), 6607-6616. https://doi.org/10.1021/acs.jpca.0c04351
- Wahyuono, R.A., Amthor, S., Müller, C., Rau, S., & Dietzek, B. (2020). Structure of Diethyl-Phosphonic Acid Anchoring Group Affects the Charge-Separated State on an Iridium(III) Complex Functionalized NiO Surface. Chemphotochem, 4(8), 618-629. https://doi.org/10.1002/cptc.202000038