Prof. Dr. Carolin Müller

Professorship for the Theory of Excited Electronic States

Assistant professors

Address

Nägelsbachstraße 25 91052 Erlangen

Contact

Email: carolin.cpc.mueller@fau.de

Posts

Publications

Forster C., Müller C.:
From handbooks to high-throughput: rule-based prediction of electronic absorption maxima from SMILES with ChromoPredict
In: Digital Discovery 5 (2026), p. 98-107
ISSN: 2635-098X
DOI: 10.1039/d5dd00382b
Henkes T., Dral PO., Müller C.:
Machine learning electronic structure methods
In: Handbook of Electronic Structure Theory, 2026, p. 289-327 (Methods and Applications)
ISBN: 9780443265969
DOI: 10.1016/B978-0-443-26596-9.00009-0
Langford D., Weiß R., Krug M., Urbani M., Zahl A., Müller C., Clark T., Torres T., Guldi DM.:
Activation volumes associated with excited-state electron transfer across amidinium-carboxylate bridge
In: Chemical Science (2026)
ISSN: 2041-6520
DOI: 10.1039/d6sc00291a

Barra L., Dierkes G., Hammer S., Hoch C., Jahn U., Meermann B., Müller C., Jungfer MR., Tambornino F.:
Aus der Forschung
In: Nachrichten aus der Chemie 73 (2025), p. 48-51
ISSN: 1439-9598
DOI: 10.1002/nadc.20254154495
Curth R., Röhrkasten T., Müller C., Westermayr J.:
Surface Hopping Nested Instances Training Set for Excited-state Learning
In: Scientific Data (2025)
ISSN: 2052-4463
DOI: 10.1038/s41597-025-05443-5
Forster C., Müller C.:
From Handbooks to High-Throughput: Rule-Based Prediction of Electronic Absorption Maxima from SMILES with ChromoPredict
In: Digital Discovery (2025)
ISSN: 2635-098X
DOI: 10.1039/D5DD00382B
Harrer E., Müller C., Dube H., Zahn D.:
Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics
In: Journal of Physical Chemistry A (2025), Article No.: acs.jpca.5c04082
ISSN: 1520-5215
DOI: 10.1021/acs.jpca.5c04082
Hartinger M., Herm M., Schüßlbauer C., Köttner L., Guldi DM., Dube H., Müller C.:
From Triplet to Twist: The Photochemical E/Z‐Isomerization Pathway of the Near‐Infrared Photoswitch peri‐Anthracenethioindigo
In: Angewandte Chemie International Edition (2025), Article No.: e202510626
ISSN: 1433-7851
DOI: 10.1002/anie.202510626
Khabibrakhmanov A., Gori M., Müller C., Tkatchenko A.:
Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See
In: Journal of the American Chemical Society (2025), Article No.: jacs.5c13706
ISSN: 0002-7863
DOI: 10.1021/jacs.5c13706
Koch V., Zeng X., Deckert A., Büttner P., Franz E., Ding F., Anderson MA., Zhang J., Kupfer C., Mack E., Ambasta VK., Duchstein P., Dehm K., Furxhiu S., Zahl A., Frisch J., Hoga F., Stubhan T., Wilks RG., Peng Z., Brummel O., Crisp R., Zahn D., Müller C., Guldi DM., Bär M., Wisser D., Libuda J., Brabec C., Bachmann J.:
Solution ALD of (CH3NH3)(PbI3) Perovskite Thin Films Yields Functional Quality and Stability Superior to Classical Processing
In: Angewandte Chemie International Edition (2025), Article No.: e13903
ISSN: 1433-7851
DOI: 10.1002/anie.202513903
Müller C., Sršeň Š., Bachmair B., Crespo-Otero R., Li J., Mausenberger S., Pinheiro Jr. M., Worth G., Lopez SA., Westermayr J.:
Machine Learning for Nonadiabatic Molecular Dynamics: Best Practices and Recent Progress
In: Chemical Science (2025)
ISSN: 2041-6520
DOI: 10.1039/D5SC05579B
Poltavsky I., Charkin-Gorbulin A., Puleva M., Fonseca G., Batatia I., Browning NJ., Chmiela S., Cui M., Frank JT., Heinen S., Huang B., Käser S., Kabylda A., Khan D., Müller C., Price AJA., Riedmiller K., Töpfer K., Ko TW., Meuwly M., Rupp M., Csányi G., von Lilienfeld OA., Margraf JT., Müller KR., Tkatchenko A.:
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
In: Chemical Science (2025)
ISSN: 2041-6520
DOI: 10.1039/D4SC06529H
Poltavsky I., Puleva M., Charkin-Gorbulin A., Fonseca G., Batatia I., Browning NJ., Chmiela S., Cui M., Frank JT., Heinen S., Huang B., Käser S., Kabylda A., Khan D., Müller C., Price AJA., Riedmiller K., Töpfer K., Ko TW., Meuwly M., Rupp M., Csányi G., von Lilienfeld OA., Margraf JT., Müller KR., Tkatchenko A.:
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
In: Chemical Science (2025)
ISSN: 2041-6520
DOI: 10.1039/D4SC06530A
Rocha Ortiz A., Suleymanov AA., Puhlmann P., Krischer D., Müller C., Zahn D., Swager TM., Hirsch A.:
Hexabenzocoronene–Benzimidazole Hybrid Architectures and Faraday Rotation of the First Hexabenzocoronene–Phthalocyanine
In: Angewandte Chemie International Edition (2025), Article No.: e22494
ISSN: 1433-7851
DOI: 10.1002/anie.202522494
Schramm S., Müller C., Kramp M., Karothu DP., Zschommler JC., Commins P., Prestel T., Ibl V., Naumov P.:
Green-synthesized single-benzene fluorophores exhibiting room-temperature phosphorescence and solid-state fluorescence for biological and optical applications
In: Journal of Materials Chemistry C (2025)
ISSN: 2050-7526
DOI: 10.1039/D5TC03134F