Publications
List of Publications
2025
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 , , , , , , , , , , , , , , , , , , , , , , , , , :
2024
Steering Photoinduced Electron Transfer in Intramolecular Photocatalysts by Peripheral Ligand Control
In: ChemistryEurope (2024)
ISSN: 2751-4765
DOI: 10.1002/ceur.202300084 , , , , , , , :
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 , , , , , , , :
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
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 , , , :
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) :
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
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 , , , , , , , , , , , :
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 , , , , , , :
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 , , , :
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 , , , , :
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 , , , , , :
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 , , , , , :
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 , , , , , , , , , , , , , , , , , , :
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 , , , , , :
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
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 , , , , , , , , , , , , , , :
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 , , , , , :
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 , , , , , :
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 , , , , , , , , , :
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 , , , , , , :
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 , , , , :
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 , , , :
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
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 , , , , , :
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 , , , , , , :
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
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 , , , , , , , , , , , , , , , , , , , , :
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
[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 , , , , , , , , , , :
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 , , , , , :