S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. Gonzalez, J. Westermayr
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Chem. Sci. 2024 , DOI: 10.1039/D4SC04164J

•   Source Code



•   Database        

C. Müller, M. Kaufmann, M. P. Brandon, A. A. Cullen, B. Dietzek-Ivanšić, M. Pryce
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
J. Phys. Chem. A 2023 , DOI: 10.1021/acs.jpca.3c06179

•   Source Data  

C. Li, E. Troschke, C. Müller, A. Dasgupta, C. Eggeling, M. Oschatz, B. Dietzek-Ivanšić
Pore Nanoarchitectonics of Carbon Nitrides for the Excited-State Deactivation of Confined Methylene Blue
Chem. Eur. J. 2023 , DOI: 10.1002/ceur.202300031

S. Góger, L. Medrano Sandonas, C. Müller, A. Tkatchenko
Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space
Phys. Chem. Chem. Phys. 2023 , DOI: 10.1039/D3CP02256K

•   HTML
•   ChemRrxiv

•   PDF                   



•   Database        

C. Müller, S. Bold, M. Chavarot-Kerlidou, B. Dietzek-Ivanšić, S. Rau
Photoinduced electron transfer in triazole-bridged donor-acceptor dyads – A critical perspective
Coord. Chem. Rev. 2022 , 472  (214764) , DOI: 10.1016/j.ccr.2022.214764

J. Brückmann, C. Müller, I. Friedländer, A. K. Mengele, K. Peneva, B. Dietzek-Ivanšić, S. Rau
Photocatalytic Reduction of Nicotinamide Co-factor by Perylene Sensitized Rh^III Complexes
Chem. Eur. J. 2022 , 28  (e202201931) , DOI: 10.1002/chem.202201931

C. Müller, T. Pascher, A. Eriksson, P. Chabera, J. Uhlig
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism
J. Phys. Chem. A 2022 , 126  (25) , 4087-4099 , DOI: 10.1021/acs.jpca.2c00907

•   HTML
•   ChemRrxiv

•   PDF                   



•   Source Data  



•   Source Code

J. Brückmann, C. Müller, T. Maisuradze, A. K. Mengele, D. Nauroozi, S. Fauth, A. Gruber, S. Gräfe, K. Leopold, S. Kupfer, B. Dietzek-Ivanšić, S. Rau
Pyrimidoquinazolinophenanthroline opens next chapter in design of bridging ligands for artificial photosynthesis
Chem. Eur. J. 2022 , 28  (e202200766) , DOI: 10.1002/chem.202200766

C. Müller, P. Wintergerst, S. Santhosh Nair, N. Meitinger, S. Rau, B. Dietzek-Ivanšić
Link to glow - iEDDA conjugation of a Ruthenium(II) tetrazine complex leading to dihydropyrazine and pyrazine complexes with improved ¹O₂ formation ability
J. Photochem. Photobiol 2022 , 11  (100130) , DOI: 10.1016/j.jpap.2022.100130

•   HTML

•   PDF                   

L. Zedler, P. Wintergerst, A. K. Mengele, C. Müller, C. Li, B. Dietzek-Ivanšić, S. Rau
Outpacing conventional nicotinamide hydrogenation catalysis by a strongly communicating heterodinuclear photocatalyst
Nat. Commun. 2022 , 13  (2538) , DOI: 10.1038/s41467-022-30147-4

•   Source Data  

L. Zedler, C. Müller, P. Wintergerst, A. K. Mengele, S. Rau, B. Dietzek-Ivanšić
Influence of the linker chemistry on the photoinduced charge-transfer dynamics of heterodinuclear photocatalysts
Chem. Eur. J. 2022 , 28  (e202200490) , DOI: 10.1016/j.jpap.2022.100130

•   HTML

C. Müller, A. Schwab, N. M. Randell, S. Kupfer, B. Dietzek-Ivanšić, M. Chavarot-Kerlidou
A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π-Extended dppz Ligand for Light-Driven Accumulation of Multiple Reducing Equivalents
Chem. Eur. J. 2022 , 28  (e202103882) , DOI: 10.1002/chem.202103882

•   HTML

M. G. Pfeffer C. Müller, E. T. E. Kastl, A. K. Mengele, B. Bagemihl, S. S. Fauth, J. Habermehl, L. Petermann, M. Wächtler, M. Schulz, D. Chartrand, F. Laverdière, P. Seeber, S. Kupfer, S. Gräfe, G. S. Hanan, J. G. Vos, B. Dietzek-Ivanšić, S. Rau
Active repair of a dinuclear photocatalyst for visible-light-driven hydrogen production
Nat. Chem. 2022 , 14 , 505-506 , DOI: 10.1038/s41557-021-00860-6

•   HTML

•   Source Data  

C. Müller, I. Friedländer, B. Bagemihl, S. Rau, B. Dietzek-Ivanšić
The electron that breaks the catalyst’s back – excited state dynamics in intermediates of molecular photocatalysts
Phys. Chem. Chem. Phys. 2021 , 23 , 27397-27403 , DOI: 10.1039/D1CP04498B

•   HTML

S. Maloul, M. van den Borg, C. Müller, L. Zedler, A. K. Mengele, D. Gaissmaier, T. Jacob, S. Rau, B. Dietzek-Ivanšić, C. Streb
Multifunctional Polyoxometalate Platforms for Supramolecular Light‐driven Hydrogen Evolution
Chem. Eur. J. 2021 , 27 , 16846–16852 , DOI: 10.1002/chem.202103817

E. Giannoudis, S. Bold, C. Müller, A. Schwab, J. Bruhnke, N. Queyriaux, C. Gablin, L. Didier, C. Saint-Pierre, D. Gasparutto, D. Aldakov, S. Kupfer, V. Artero, B. Dietzek, M. Chavarot-Kerlidou
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 Appl. Mater. Interfaces 2021 , 13  (42) , 49802-49815 , DOI: 10.1021/acsami.1c12138

B. Seidler, M. Sittig, C. Zens, J. H. Tran, C. Müller, Y. Zhang, K. R. A. Schneider, H. Görls, A. Schubert, S. Gräfe, M. Schulz, B. Dietzek
Modulating the Excited-State Decay Pathways of Cu(I)4H-Imidazolate Complexes by Excitation Wavelength and Ligand Backbone
J. Phys. Chem. B 2021 , 125  (41) , 11498-11511 , DOI: 10.1021/acs.jpcb.1c06902

C. Müller, D. Isakov, S. Rau, B. Dietzek
Influence of the Protonation State on the Excited-State Dynamics of Ruthenium(II) Complexes with Imidazole π-Extended Dipyridophenazine Ligands
J. Phys. Chem. A 2021 , 125  (27) , 5911-5921 , DOI: 10.1021/acs.jpca.1c03856

J. Hniopek, C. Müller, T. Bocklitz, M. Schmitt, B. Dietzek, J. Popp
Kinetic-Model-Free Analysis of Transient Absorption Spectra Enabled by 2D Correlation Analysis
J. Phys. Chem. Lett. 2021 , 12  (17) , 4148-4153 , DOI: 10.1021/acs.jpclett.1c00835

M. Kaufmann, C. Müller, A. A. Cullen, M. P. Brandon, B. Dietzek, M. T. Pryce
Photophysics of Ruthenium(II) Complexes with Thiazole π-Extended Dipyridophenazine Ligands
Inorg. Chem. 2021 , 60  (2) , 760-773 , DOI: 10.1021/acs.inorgchem.0c02765

A. K. Mengele, C. Müller, D. Nauroozi, S. Kupfer, B. Dietzek, S. Rau
Molecular Scylla and Charybdis: Maneuvering between pH Sensitivity and Excited-State Localization in Ruthenium Bi(benz)imidazole Complexes
Inorg. Chem. 2020 , 59 , 12097–12110 , DOI: 10.1021/acs.inorgchem.0c01022

C. Müller, M. Schulz, M. Obst, L. Zedler, S. Gräfe, S. Kupfer, B. Dietzek
Role of MLCT States in the Franck–Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study
J. Phys. Chem. A 2020 , 124  (33) , 6607-6616 , DOI: 10.1021/acs.jpca.0c04351

R. A. Wahyuono, S. Amthor, C. Müller, S. Rau, B. Dietzek
Structure of Diethyl-Phosphonic Acid Anchoring Group Affects the Charge-Separated State on an Iridium(III) Complex Functionalized NiO Surface
ChemPhotoChem 2020 , 4  (8) , 618–629 , DOI: 10.1002/cptc.202000038

D. O’Connor, C. Müller, N. K. Sarangi, A. Byrne, T. E. Keyes
Dimethylaniline functionalised pyrene fluorophores; dual colour pH switching in solution and self-assembled monolayers
PCCP 2019 , 21  (40) , 22440–22448 , DOI: 10.1039/C9CP04948G

K. Amini, M. Sclafani, T. Steinle, A. Le, A. Sanchez, C. Müller, J. Steinmetzer, L. Yue, J. R. Martínez Saavedra, M. Hemmer, M. Lewenstein, R. Moshammer, T. Pfeifer, M. G. Pullen, J. Ullrich, B. Wolter, R. Moszynski, F. J. García de Abajo, C. D. Lin, S. Gräfe, J. Biegert
Imaging the Renner–Teller effect using laser-induced electron diffraction
PNAS 2019 , 1161  (17) , 8173–8177 , DOI: 10.1073/pnas.1817465116

M. Schulz, C. Reichardt, C. Müller, K. R. A. Schneider, J. Holste, B. Dietzek
Excited State Properties of Heteroleptic Cu(I) 4H-Imidazolate Complexes
Inorg. Chem. 2017 , 56  (21) , 12978–12986 , DOI: 10.1021/acs.inorgchem.7b01680

H. Abul-Futouh, Y. Zagranyarski, C. Müller, M. Schulz, S. Kupfer, H. Görls, M. El-khateeb, S. Gräfe, B. Dietzek, K. Peneva, W. Weigand
[FeFe]-Hydrogenase H-cluster mimics mediated by naphthalene monoimide derivatives of perisubstituted dichalcogenides
Dalt. Trans. 2017 , 46  (34) , 11180–11191 , DOI: 10.1039/C7DT02079A