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Area of interest:

• Improving the generation of adiabatic Franck-Condon spectra and calculation of nonradiative rate constants by utilizing internal coordinates.
• Optimization of the VIBES Code.
• Vibrational Spin—Orbit coupling for the calculation of nonradiative rate constants in promising photoactive compounds.

Publications:

Unexpected quasi-axial conformer in thermally activated delayed fluorescence DMAC-TRZ. Pushing green OLEDs to blue. Kleitos Stavrou, Larissa G. Franca, Tobias Böhmer, Luka M. Duben, Christel M. Marian and Andrew P. Monkman. Adv. Funct. Mater., 2300910 (2023). DOI: 10.1002/adfm.202300910

Intersystem crossing and intramolecular triplet excitation energy transfer in spiro[9,10-dihydro-9-oxoanthracene-10,2´- 5´,6´-benzindan] investigated by DFT/MRCI methods. Simon Metz, Tobias Böhmer, Ben Raunitschke and Christel M. Marian.  Can. J. Chem.,  online (2022). DOI: 10.1139/cjc-2022-0259