Publications

2026

• 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

2025

• 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

2024

• Bagemihl B., Müller C., Shillito GE., Hartkorn M., Mengele AK., Kupfer S., Dietzek-Ivanšić B., Rau S.:
  Steering Photoinduced Electron Transfer in Intramolecular Photocatalysts by Peripheral Ligand Control
  In: ChemistryEurope (2024)
  ISSN: 2751-4765
  DOI: 10.1002/ceur.202300084
• Gryn’ova G., Bereau T., Müller C., Friederich P., Wade RC., Nunes-Alves A., Soares TA., Merz K.:
  EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning
  In: Journal of Chemical Information and Modeling 64 (2024), p. 5737-5738
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.4c01300
• Mausenberger S., Müller C., Tkatchenko A., Marquetand P., González L., Westermayr J.:
  SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
  In: Chemical Science 15 (2024), p. 15880-15890
  ISSN: 2041-6520
  DOI: 10.1039/d4sc04164j

2023

• Góger S., Sandonas LM., Müller C., Tkatchenko A.:
  Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space
  In: Physical Chemistry Chemical Physics 25 (2023), p. 22211-22222
  ISSN: 1463-9076
  DOI: 10.1039/d3cp02256k
• Müller C.:
  Illuminating Photodynamics with Machine Learning Techniques
  In: Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V. (ed.): Bunsen-Magazin 2023, 2023, p. 191-193 (Bunsen-Magazin 2023, Vol.Bunsen-Magazin 2023)
  DOI: 10.26125/0ehr-vk47
  URL: https://bunsen.de/bmo/illuminating-photodynamics-with-machine-learning-techniques#c1529
  (Zeitungsartikel)
• Müller C., Kaufmann M., Brandon MP., Cullen AA., Dietzek-Ivanšić B., Pryce MT.:
  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
  In: Journal of Physical Chemistry A (2023)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.3c06179

2022

• Brueckmann J., Müller C., Maisuradze T., Mengele AK., Nauroozi D., Fauth S., Gruber A., Gräfe S., Leopold K., Kupfer S., Dietzek-Ivansic B., Rau S.:
  Pyrimidoquinazolinophenanthroline Opens Next Chapter in Design of Bridging Ligands for Artificial Photosynthesis**
  In: Chemistry - A European Journal (2022)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202200766
• Brückmann J., Müller C., Friedländer I., Mengele AK., Peneva K., Dietzek-Ivanšić B., Rau S.:
  Photocatalytic Reduction of Nicotinamide Co-factor by Perylene Sensitized RhIII Complexes**
  In: Chemistry - A European Journal 28 (2022), Article No.: e202201931
  ISSN: 0947-6539
  DOI: 10.1002/chem.202201931
• Müller C., Bold S., Chavarot-Kerlidou M., Dietzek-Ivanšić B.:
  Photoinduced electron transfer in triazole-bridged donor-acceptor dyads – A critical perspective
  In: Coordination Chemistry Reviews 472 (2022), Article No.: 214764
  ISSN: 0010-8545
  DOI: 10.1016/j.ccr.2022.214764
• Müller C., Pascher T., Eriksson A., Chabera P., Uhlig J.:
  KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism
  In: Journal of Physical Chemistry A 126 (2022), p. 4087-4099
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.2c00907
• Müller C., Schwab A., Randell NM., Kupfer S., Dietzek-Ivanšić B., Chavarot-Kerlidou M.:
  A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π-Extended dppz Ligand for Light-Driven Accumulation of Multiple Reducing Equivalents
  In: Chemistry - A European Journal 28 (2022), Article No.: e202103882
  ISSN: 0947-6539
  DOI: 10.1002/chem.202103882
• Müller C., Wintergerst P., Nair SS., Meitinger N., Rau S., Dietzek-Ivanšić B.:
  Link to glow - iEDDA conjugation of a Ruthenium(II) tetrazine complex leading to dihydropyrazine and pyrazine complexes with improved 1O2 formation ability
  In: Journal of Photochemistry and Photobiology 11 (2022), Article No.: 100130
  ISSN: 2666-4690
  DOI: 10.1016/j.jpap.2022.100130
• Pfeffer MG., Müller C., Kastl ETE., Mengele AK., Bagemihl B., Fauth SS., Habermehl J., Petermann L., Waechtler M., Schulz M., Chartrand D., Laverdiere F., Seeber P., Kupfer S., Gräfe S., Hanan GS., Vos JG., Dietzek-Ivansic B., Rau S.:
  Active repair of a dinuclear photocatalyst for visible-light-driven hydrogen production
  In: Nature Chemistry 14 (2022), p. 500-506
  ISSN: 1755-4330
  DOI: 10.1038/s41557-021-00860-6
• Zedler L., Müller C., Wintergerst P., Mengele AK., Rau S., Dietzek-Ivanšić B.:
  Influence of the Linker Chemistry on the Photoinduced Charge-Transfer Dynamics of Hetero-dinuclear Photocatalysts
  In: Chemistry - A European Journal 28 (2022), Article No.: e202200490
  ISSN: 0947-6539
  DOI: 10.1002/chem.202200490
• Zedler L., Wintergerst P., Mengele AK., Müller C., Li C., Dietzek-Ivanšić B., Rau S.:
  Outpacing conventional nicotinamide hydrogenation catalysis by a strongly communicating heterodinuclear photocatalyst
  In: Nature Communications 13 (2022), Article No.: 2538
  ISSN: 2041-1723
  DOI: 10.1038/s41467-022-30147-4

2021

• Giannoudis E., Bold S., Müller C., Schwab A., Bruhnke J., Queyriaux N., Gablin C., Leonard D., Saint-Pierre C., Gasparutto D., Aldakov D., Kupfer S., Artero V., Dietzek B., Chavarot-Kerlidou M.:
  Hydrogen Production at a NiO Photocathode Based on a Ruthenium Dye-Cobalt Diimine Dioxime Catalyst Assembly: Insights from Advanced Spectroscopy and Post-operando Characterization
  In: ACS Applied Materials and Interfaces 13 (2021), p. 49802-49815
  ISSN: 1944-8244
  DOI: 10.1021/acsami.1c12138
• Hniopek J., Müller C., Bocklitz TW., Schmitt M., Dietzek-Ivanšić B., Popp J.:
  Kinetic-Model-Free Analysis of Transient Absorption Spectra Enabled by 2D Correlation Analysis
  In: Journal of Physical Chemistry Letters 12 (2021), p. 4148-4153
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.1c00835
• Kaufmann M., Müller C., Cullen AA., Brandon MP., Dietzek B., Pryce MT.:
  Photophysics of Ruthenium(II) Complexes with Thiazole π-Extended Dipyridophenazine Ligands
  In: Inorganic Chemistry 60 (2021), p. 760-773
  ISSN: 0020-1669
  DOI: 10.1021/acs.inorgchem.0c02765
• Maloul S., van den Borg M., Müller C., Zedler L., Mengele AK., Gaissmaier D., Jacob T., Rau S., Dietzek-Ivanšić B., Streb C.:
  Multifunctional Polyoxometalate Platforms for Supramolecular Light-Driven Hydrogen Evolution**
  In: Chemistry - A European Journal 27 (2021), p. 16846-16852
  ISSN: 0947-6539
  DOI: 10.1002/chem.202103817
• Micheel M., Hniopek J., Schwiedrzik L., Hofmeister E., Müller C., Putra MH., Wintergerst P.:
  Konferenzen und Corona - Routineaufgaben, digitale Kaffeepausen, Chatdiskussionen
  In: Nachrichten aus der Chemie 69 (2021), p. 8-11
  ISSN: 1439-9598
  DOI: 10.1002/nadc.20214106721
• Müller C., Friedländer I., Bagemihl B., Rau S., Dietzek-Ivanšić B.:
  The electron that breaks the catalyst's back - excited state dynamics in intermediates of molecular photocatalysts
  In: Physical Chemistry Chemical Physics 23 (2021), p. 27397-27403
  ISSN: 1463-9076
  DOI: 10.1039/d1cp04498b
• Müller C., Isakov D., Rau S., Dietzek B.:
  Influence of the Protonation State on the Excited-State Dynamics of Ruthenium(II) Complexes with Imidazole π-Extended Dipyridophenazine Ligands
  In: Journal of Physical Chemistry A 125 (2021), p. 5911-5921
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.1c03856
• Seidler B., Sittig M., Zens C., Tran JH., Müller C., Zhang Y., Schneider KRA., Goerls H., Schubert A., Gräfe S., Schulz M., Dietzek B.:
  Modulating the Excited-State Decay Pathways of Cu(I) 4 H-Imidazolate Complexes by Excitation Wavelength and Ligand Backbone
  In: Journal of Physical Chemistry B 125 (2021), p. 11498-11511
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.1c06902

2020

• Mengele AK., Müller C., Nauroozi D., Kupfer S., Dietzek B., Rau S.:
  Molecular scylla and charybdis: Maneuvering between pH sensitivity and excited-state localization in ruthenium Bi(benz)imidazole complexes
  In: Inorganic Chemistry 59 (2020), p. 12097-12110
  ISSN: 0020-1669
  DOI: 10.1021/acs.inorgchem.0c01022
• Müller C., Schulz M., Obst M., Zedler L., Gräfe S., Kupfer S., Dietzek B.:
  Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4 H-imidazolate Complexes: A Spectroscopic and Theoretical Study
  In: Journal of Physical Chemistry A 124 (2020), p. 6607-6616
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.0c04351
• Wahyuono RA., Amthor S., Müller C., Rau S., Dietzek B.:
  Structure of Diethyl-Phosphonic Acid Anchoring Group Affects the Charge-Separated State on an Iridium(III) Complex Functionalized NiO Surface
  In: Chemphotochem 4 (2020), p. 618-629
  ISSN: 2367-0932
  DOI: 10.1002/cptc.202000038

2019

• Amini K., Sclafani M., Steinle T., Anh-Thu Le ., Sanchez A., Müller C., Steinmetzer J., Yue L., Martinez Saavedra JR., Hemmer M., Lewenstein M., Moshammer R., Pfeifer T., Pullen MG., Ullrich J., Wolter B., Moszynski R., Garcia De Abajo FJ., Lin CD., Gräfe S., Biegert J.:
  Imaging the Renner–Teller effect using laser-induced electron diffraction
  In: Proceedings of the National Academy of Sciences of the United States of America 116 (2019), p. 8173-8177
  ISSN: 0027-8424
  DOI: 10.1073/pnas.1817465116
• O'Connor D., Müller C., Sarangi NK., Byrne A., Keyes TE.:
  Dimethylaniline functionalised pyrene fluorophores; Dual colour pH switching in solution and self-Assembled monolayers
  In: Physical Chemistry Chemical Physics 21 (2019), p. 22440-22448
  ISSN: 1463-9076
  DOI: 10.1039/c9cp04948g

2017

• Abul-Futouh H., Zagranyarski Y., Müller C., Schulz M., Kupfer S., Goerls H., El-Khateeb M., Gräfe S., Dietzek B., Peneva K., Weigand W.:
  [FeFe]-Hydrogenase H-cluster mimics mediated by naphthalene monoimide derivatives of peri-substituted dichalcogenides
  In: Dalton Transactions 46 (2017), p. 11180-11191
  ISSN: 1477-9226
  DOI: 10.1039/c7dt02079a
• Schulz M., Reichardt C., Müller C., Schneider KR., Holste J., Dietzek B.:
  Excited State Properties of Heteroleptic Cu(I) 4H-Imidazolate Complexes
  In: Inorganic Chemistry 56 (2017), p. 12978-12986
  ISSN: 0020-1669
  DOI: 10.1021/acs.inorgchem.7b01680