Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. - Wenlan Liu; Volker Settels; Philipp H. P. Harbach; Andreas Dreuw; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2011)

Comparison of the electronic structure of different perylene-based dye-aggregates. - Volker Settels; Wenlan Liu; Jens Pflaum; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2012)

Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. - Daniel Bellinger; Volker Settels; Wenlan Liu; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2016)

Isomerization and fragmentation pathways of 1, 2-azaborine. - Klara Edel; Reinhold F. Fink; Holger F. Bettinger (J. Comput. Chem., 2016)

Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. - Vera Stehr; Reinhold F. Fink; Carsten Deibel; Bernd Engels (J. Comput. Chem., 2016)

Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). - Jaita Banerjee; Stefan Behnle; Martin C. E. Galbraith; Volker Settels; Bernd Engels; Ralf Tonner; Reinhold F. Fink (J. Comput. Chem., 2018)

A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. - Wenlan Liu; Sofia Canola; Andreas Köhn; Bernd Engels; Fabrizia Negri; Reinhold F. Fink (J. Comput. Chem., 2018)