Welcome to the organic electronics research group. Our aim is to combine quantum, atomistic, and coarse-graining simulation techniques in an attempt to pred ict macroscopic properties of organic semiconductors.

More detailed description can be found on the research page. For those who are interested in technical details, an overview can be found here:
Systematic coarse-graining: J. Chem. Theory Comput., 2009, 5, p. 3211
Charge and energy transport: J. Chem. Theory Comput., 2011, 7, p. 3335
Long-range Coulomb interactions: J. Chem. Theory Comput., 2016, 12, p. 4516

Publication highlights

Long-range embedding of molecular ions and excitations in a polarizable molecular environment

[toc]
C. Poelking, D. Andrienko

J. Chem. Theory Comput., 12, 4516-4523, 2016,

[pdf] [doi][abstract]

Band structure engineering in organic semiconductors

[toc]
M. Schwarze, W. Tress, B. Beyer, F. Gao, R. Scholz, C. Poelking, K. Ortstein, A. A. Guenther, D. Kasemann, D. Andrienko, K. Leo

Science, 352, 1446-1449, 2016,

[pdf] [doi][abstract]