ab initio quantum chemistry
transition metal complexes
resonance Raman spectroscopy
Light-induced charge transfer in organometallics studied by resonance Raman spectroscopy: Quantum simulations and interpretation
The project focuses at understanding light-induced charge transfer processes taking place in organometallic complexes which can play an important role in artificial photosynthesis, light driven catalysis, and dye sensitized solar cells. Such compounds strongly absorb visible light and form highly energetic and long-lived excited-state complexes. One way of investigating the properties of the excited states involved in the charge transfer is to use resonance Raman spectroscopy. Then, the confrontation of the experimental results with accurate simulations can reveal the details of the underlying process driving the charge transfer thus helping in the conception of new compounds with desired properties and functions. To this aim, state-of-the-art quantum chemical calculations based on density functional theory are performed and theoretical models including vibronic coupling are developed and applied on organometallic systems of increasing complexity. This project is supported by the "Carl-Zeiss Stiftung".
|19.||Magdalena Staniszewska, Stephan Kupfer and Julien Guthmuller, |
Theoretical investigation of the electron transfer dynamics and photodegradation pathways in a hydrogen-evolving ruthenium-palladium photocatalyst.
Chemistry - A European Journal, 10.1002/chem.201801698 (2018).
|18.||Magdalena Staniszewska, Stephan Kupfer, Marta Labuda and Julien Guthmuller, |
A theoretical assessment of excited states gradients and resonance Raman intensities for the azobenzene molecule.
J. Chem. Theory Comput, 10.1021/acs.jctc.6b00966 (2017).
|17.||Christian Reichardt, Tariq Sainuddin, Maria Wächtler, Susan Monro, Stephan Kupfer, Julien Guthmuller, Stefanie Gräfe, Sherri McFarland and Benjamin Dietzek, |
Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad.
J. Phys. Chem. A, 120(32), 6379-6388 (2016).
|16.||Ying Zhang, Stephan Kupfer, Linda Zedler, Julian Schindler, Thomas Bocklitz, Julien Guthmuller, Sven Rau and Benjamin Dietzek, |
In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2 thin film electrodes.
Phys. Chem. Chem. Phys., 10.1039/C5CP04484G (2015).
|15.||Julian Schindler, Stephan Kupfer, Maria Wächtler, Julien Guthmuller, Sven Rau and Benjamin Dietzek, |
Photophysics of a Ruthenium 4H-Imidazole Panchromatic Dye in Interaction with Titanium Dioxide.
ChemPhysChem, 16(5), 1061-1070 (2015).
|14.||Christian Reichardt, Mitch Pinto, Maria Wächtler, Mat Stephenson, Stephan Kupfer, Tariq Sainuddin, Julien Guthmuller, Sherri A. McFarland and Benjamin Dietzek, |
Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
Journal of Physical Chemistry A, 10.1021/acs.jpca.5b01737 (2015).
|13.||Maria Wächtler, Julien Guthmuller, Stephan Kupfer, Margherita Maiuri, Daniele Brida, Jürgen Popp, Sven Rau, Giulio Cerullo and Benjamin Dietzek, |
Ultrafast Intramolecular Relaxation and Wave-Packet Motion in a Ruthenium-Based Supramolecular Photocatalyst.
Chemistry - A European Journal, 10.1002/chem.201406350 (2015).
|12.||M. G. Pfeffer, Linda Zedler, Stephan Kupfer, Matthias Paul, Matthias Schwalbe, K. Peuntinger, D. M. Guldi, Julien Guthmuller, Jürgen Popp, Stefanie Gräfe, Benjamin Dietzek and Sven Rau, |
Tuning of photocatalytic activity by creating a tridentate coordination sphere for palladium.
Dalton Trans., 43(30), 11676-11686 (2014).
|11.||Stephan Kupfer, Linda Zedler, Julien Guthmuller, Stefan Bode, Martin D. Hager, Ulrich S. Schubert, Jürgen Popp, Stefanie Gräfe and Benjamin Dietzek, |
Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy.
Phys Chem Chem Phys, 16(24), 12422-12432 (2014).