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AlexBild

Dr. Alexander Heck

Electron transfer studies of organic semiconductors using QM/MM models
room: 819
phone: +49 721 608 45704
alexander heckHye5∂kit edu

Karlsruher Institut für Technologie
Institut für Physikalische Chemie
Abteilung für Theoretische Chemische Biologie
Gebäude 30.44
Kaiserstr. 12
D-76131 Karlsruhe



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).