Project

Organic electronics

List of publications:

1. A. Heck, J. Kranz, T. Kubař, and M. Elstner: “Multi-scale approach to non-adiabatic charge transport in high-mobility organic semiconductors” J. Chem. Theory Comput., 11, 5068 (2015)

2. A. Bashir, A. Heck, A. Narita, X. Feng, A. Nefedov, M. Rohwerder, K. Müllen, M. Elstner, C. Wöll: “Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.” Phys. Chem. Chem. Phys. 17, 21988 (2015).

3. A. Kubas, F. Gajdos, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger: “Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculatios. II.” Phys. Chem. Chem. Phys., 17, 14342 (2015).

4. A. Kubas, F. Hoffmann, A. Heck, H. Oberhofer, M. Elstner and J. Blumberger: “Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations.” J. Chem. Phys, 140, 104105 (2014).

5. A. Heck, P. B. Woiczikowski, T. Kubar, K. Welke, T. A. Niehaus, B. Giese, S. S Skourtis, M. Elstner and T. B. Steinbrecher: “Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals.” J. Phys. Chem. B, 118, 4261 (2014).

6. A. Heck, P. B. Woiczikowski, T. Kubař, B. Giese, M. Elstner and T. B. Steinbrecher: “Charge Transfer in Model Peptides: Obtaining Marcus Parameters from Molecular Simulation.” J. Phys. Chem. B, 116, 2284 (2012).