Investigating a Combined Stochastic Nucleation and Molecular Dynamics-Based Equilibration Approach for Constructing Large-Scale Polycrystalline Films

Journal of Chemical Theory and Computation 17, 1266 (2021).

K. S. Schellhammer, G. Cuniberti, and F. Ortmann

https://doi.org/10.1021/acs.jctc.0c01196

Impact of molecular quadrupole moments on the energy levels at organic heterojunctions

Nature Communications 10, 2466 (2019).

M. Schwarze, K. S. Schellhammer, K. Ortstein, J. Benduhn, C. Gaul, A. Hinderhofer, L. Perdigón Toro, R. Scholz, J. Kublitski, S. Roland, M. Lau, C. Poelking, D. Andrienko, G. Cuniberti, F. Schreiber, D. Neher, K. Vandewal, F. Ortmann, and K. Leo

https://doi.org/10.1038/s41467-019-10435-2

Insight into doping efficiency of organic semiconductors from the analysis of the density of states in n-doped C$_{60}$ and ZnPc

Nature Materials 17, 439 (2018).

C. Gaul, S. Hutsch, M. Schwarze, K. S. Schellhammer, F. Bussolotti, S. Kera, G. Cuniberti, K. Leo, and F. Ortmann

https://doi.org/10.1038/s41563-018-0030-8

Coordination Polymer Framework Based On-Chip Micro-Supercapacitors with AC Line-Filtering Performance

Angewandte Chemie International Edition 56, 3920-3924 (2017).

C. Yang, K. S. Schellhammer, F. Ortmann, S. Sun, R. Dong, M. Karakus, Z. Mics, M. Löffler, F. Zhang, X. Zhuang, E. Cánovas, G. Cuniberti, M. Bonn, and X. Feng

https://doi.org/10.1002/anie.201700679

A Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State

Angewandte Chemie International Edition 12, 3280-3284 (2017).

J. Ma, J. Liu, M. Baumgarten, Y. Fu, Y. Z. Tan, K. S. Schellhammer, F. Ortmann, G. Cuniberti, H. Komber, R. Berger, K. Müllen, and X. Feng

https://doi.org/10.1002/anie.201611689

Absorption Tails of Donor:C-60 Blends Provide Insight into Thermally Activated Charge-Transfer Processes and Polaron Relaxation

Journal of the American Chemical Society 139, 1699-1704 (2017).

K. Vandewal, J. Benduhn, K. S. Schellhammer, T. Vangerven, J. E. Rückert, F. Piersimoni, R. Scholz, O. Zeika, Y. Fan, S. Barlow, D. Neher, S. R. Marder, J. Manca, D. Spoltore, G. Cuniberti, and F. Ortmann

https://doi.org/10.1021/jacs.6b12857

Competence-Based, Research-Related Lab Courses for Materials Modeling: The Case of Organic Photovoltaics

Journal of Chemical Education 94, 190 (2017).

K. S. Schellhammer, and G. Cuniberti

https://doi.org/10.1021/acs.jchemed.6b00499

Synthesis of NBN-Type Zigzag-Edged Polycyclic Aromatic Hydrocarbons: 1,9-Diaza-9a-boraphenalene as a Structural Motif

Journal of the American Chemical Society 138, 11606-11615 (2016).

X. Wang, F. Zhang, K. S. Schellhammer, P. Machata, F. Ortmann, G. Cuniberti, Y. Fu, J. Hunger, R. Tang, A. A. Popov, R. Berger, K. Müllen, and X. Feng

https://doi.org/10.1021/jacs.6b04445

From Fluorine to Fluorene - A Route to Thermally Stable aza-BODIPYs for Organic Solar Cell Application

Advanced Electronic Materials 2, 1600152 (2016).

M. Lorenz-Rothe, K. S. Schellhammer, T. Jägeler-Hoheisel, R. Meerheim, S. Kraner, M. P. Hein, C. Schünemann, M. L. Tietze, M. Hummert, F. Ortmann, G. Cuniberti, C. Körner, and K. Leo

https://doi.org/10.1002/aelm.201600152

Influence of side groups on the performance of infrared absorbing aza-BODIPY organic solar cells

Physica Status Solidi A 212, 2747 (2015).

S. Kraner, J. Widmer, J. Benduhn, E. Hieckmann, T. Jägeler-Hoheisel, S. Ullbrich, D. Schütze, K. Sebastian Radke, G. Cuniberti, F. Ortmann, M. Lorenz-Rothe, R. Meerheim, D. Spoltore, K. Vandewal, C. Koerner, and K. Leo

https://doi.org/10.1002/pssa.201532385