Kontakt Detailseite

Areas of interest:

• QM investigation of excitonic energy transfer between molecules at TDDFT and DFT/MRCI level.
• Intersystem crossing in molecules involving Herzberg-Teller coupling using SPOILER to compute spin-orbit matrix elements and their gradients at TDDFT level. 

Publications:  

Aggregation-induced dual phosphorescence from (o-bromophenyl)-bis(2,6-dimethylphenyl)borane at room temperature. Zhu Wu, Fabian Dinkelbach, Florian Kerner,  Alexandra Friedrich, Lei Ji, Vladimir Stepanenko, Frank Würthner, Christel M. Marian, Todd B. Marder. Chem. Eur. J., online (2022). DOI: 10.1002/chem.202200525

Vibronic effects accelerate the intersystem crossing processes of the through-space charge transfer states in the triptycene bridged acridine–triazine donor–acceptor molecule TpAT-tFFO. Jeremy Kaminski, Angela Rodriguez Serrano, Fabian Dinkelbach, Hector Miranda-Salinas, Andrew P. Monkman and Christel M. Marian. Chem. Sci., accepted (2022).  DOI: 10.1039/D1SC07101G

Large inverted singlet–triplet energy gaps are not favorable for triplet harvesting: Vibronic coupling drives the (reverse) intersystem crossing in heptazine derivatives. Fabian Dinkelbach, Mario Bracker, Martin Kleinschmidt and Christel M. Marian. J. Phys. Chem. A,  125, 10044-10051 (2021). DOI: 10.1021/acs.jpca.1c09150

Intersystem crossing processes in the 2CzPN emitter: A DFT/MRCI study including vibrational spin–orbit interactions. Angela Rodriguez-Serrano, Fabian Dinkelbach and Christel M. Marian. Phys. Chem Chem. Phys., 23, 3668-3678 (2021) DOI: 10.1039/D0CP06011A

Persistent room temperature phosphorescence from Triarylboranes: A combined experimental and theoretical study. Zhu Wu, Jörn Nitsch, Julia Schuster, Alexandra Friedrich, Katharina Edkins, Marcel Loebnitz, Fabian Dinkelbach, Vladimir Stepanenko, Frank Würthner, Christel M. Marian, Lei Ji and Todd B. Marder. Angew. Chemie Int. Ed., 59, 17137-17144 (2020). DOI: 10.1002/anie.202007610, DOI: 10.1002/ange.202007610

Vibronic and spin–orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach. Fabian Dinkelbach and Christel M. Marian. J. Serb. Chem. Soc., 84, 819-836 (2019). DOI: 10.2298/JSC190510048D

Impact of fluorination on the photophysics of the flavin chromophore: A quantum chemical perspective. Mario Bracker, Fabian Dinkelbach, Oliver Weingart and Martin Kleinschmidt. Phys. Chem. Chem. Phys., 21, 9912-9923, (2019). DOI: 10.1039/C9CP00805E

Assessment of Interstate Spin–Orbit Couplings from Linear Response Amplitudes. Fabian Dinkelbach, Martin Kleinschmidt and Christel M. Marian, J. Chem. Theory Comput., 2017, 13, 749–766. DOI: 10.1021/acs.jctc.6b01122