Publications
List of Publications
2025 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 Chemical Science 2025 )ISSN: 2041-6520 10.1039/D4SC06529H 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 ChemistryEurope 2024 )ISSN: 2751-4765 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 Journal of Chemical Information and Modeling 64 2024 ), p. 5737-5738 ISSN: 1549-9596 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 Chemical Science 15 2024 ), p. 15880-15890 ISSN: 2041-6520 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 Physical Chemistry Chemical Physics 25 2023 ), p. 22211-22222 ISSN: 1463-9076 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) 10.26125/0ehr-vk47 https://bunsen.de/bmo/illuminating-photodynamics-with-machine-learning-techniques#c1529 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 Journal of Physical Chemistry A 2023 )ISSN: 1520-5215 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** Chemistry - A European Journal 2022 )ISSN: 0947-6539 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** Chemistry - A European Journal 28 2022 ), Article No.: e202201931 ISSN: 0947-6539 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 Coordination Chemistry Reviews 472 2022 ), Article No.: 214764 ISSN: 0010-8545 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 Journal of Physical Chemistry A 126 2022 ), p. 4087-4099 ISSN: 1520-5215 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 Chemistry - A European Journal 28 2022 ), Article No.: e202103882 ISSN: 0947-6539 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 Journal of Photochemistry and Photobiology 11 2022 ), Article No.: 100130 ISSN: 2666-4690 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 Nature Chemistry 14 2022 ), p. 500-506 ISSN: 1755-4330 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 Chemistry - A European Journal 28 2022 ), Article No.: e202200490 ISSN: 0947-6539 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 Nature Communications 13 2022 ), Article No.: 2538 ISSN: 2041-1723 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 ACS Applied Materials and Interfaces 13 2021 ), p. 49802-49815 ISSN: 1944-8244 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 Journal of Physical Chemistry Letters 12 2021 ), p. 4148-4153 ISSN: 1948-7185 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 Inorganic Chemistry 60 2021 ), p. 760-773 ISSN: 0020-1669 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** Chemistry - A European Journal 27 2021 ), p. 16846-16852 ISSN: 0947-6539 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 Nachrichten aus der Chemie 69 2021 ), p. 8-11 ISSN: 1439-9598 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 Physical Chemistry Chemical Physics 23 2021 ), p. 27397-27403 ISSN: 1463-9076 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 Journal of Physical Chemistry A 125 2021 ), p. 5911-5921 ISSN: 1520-5215 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 Journal of Physical Chemistry B 125 2021 ), p. 11498-11511 ISSN: 1520-6106 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 Inorganic Chemistry 59 2020 ), p. 12097-12110 ISSN: 0020-1669 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 Journal of Physical Chemistry A 124 2020 ), p. 6607-6616 ISSN: 1520-5215 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 Chemphotochem 4 2020 ), p. 618-629 ISSN: 2367-0932 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 Proceedings of the National Academy of Sciences of the United States of America 116 2019 ), p. 8173-8177 ISSN: 0027-8424 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 Physical Chemistry Chemical Physics 21 2019 ), p. 22440-22448 ISSN: 1463-9076 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 Dalton Transactions 46 2017 ), p. 11180-11191 ISSN: 1477-9226 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 Inorganic Chemistry 56 2017 ), p. 12978-12986 ISSN: 0020-1669 10.1021/acs.inorgchem.7b01680 List of publications can also be found here:
