Publications

Research Spotlights

26JUL 2025
ak-mueller
Machine Learning for Non-adiabatic Molecular Dynamics
Curious about how machine learning is transforming excited-state molecular dynamics? Our latest overview dives into best practices for applying machine learning in non-adiabatic dynamics simulations, from data pre-processing and surface fitting to post-simulation analysis. Learn how machine learning approaches can help overcome computational bottlenecks and uncover patterns in complex photochemical systems — paving the way […]Curious about how machine learning is transforming excited-state molecular dynamics? Our latest overview dives into best practices for applying machine learning in non-adiabatic dynamics simulations, from data pre-processing and surface fitting to post-simulation analysis. Learn how machine learning approaches can help overcome computational bottlenecks and uncover patterns in complex photochemical systems — paving the way […]
Read more about Machine Learning for Non-adiabatic Molecular Dynamics
26JUL 2025
ak-mueller
SHNITSEL-data
SHNITSEL-data (Surface Hopping Nested Instances Training Set for Excited-state Learning) is an open-access dataset containing 418,870 high-accuracy ab initio data points for nine organic molecules. It includes quantum chemical properties in ground and electronically excited singlet and triplet states, such as energies, forces, dipole moments, nonadiabatic couplings, transition dipoles, and spin-orbit couplings. Generated with state-of-the-art […]SHNITSEL-data (Surface Hopping Nested Instances Training Set for Excited-state Learning) is an open-access dataset containing 418,870 high-accuracy ab initio data points for nine organic molecules. It includes quantum chemical properties in ground and electronically excited singlet and triplet states, such as energies, forces, dipole moments, nonadiabatic couplings, transition dipoles, and spin-orbit couplings. Generated with state-of-the-art […]
Read more about SHNITSEL-data
01JUL 2025
ak-mueller
From Triplet to Twist
How does Near-Infrared-Photoswitching work? Our newest research delivers an ultrafast molecular movie of the all-red-light photoswitch peri-Anthracenethioindigo (PAT) in action! Guided by excited-state simulations, its mechanism of motion is fully revealed. We show that PAT double bond rotation occurs exclusively from the triplet state – but it is stable in air due to very favorable […]
Read more about From Triplet to Twist

List of 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