Publications

A Multi‐Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials
Zerulla, B.; Beutel, D.; Holzer, C.; Fernandez-Corbaton, I.; Rockstuhl, C.; Krstić, M.
2024. Advanced Materials, 36 (8), Art.-Nr.: 2311405. doi:10.1002/adma.202311405

On the physical significance of non-local material parameters in optical metamaterials
Venkitakrishnan, R.; Augenstein, Y.; Zerulla, B.; Goffi, F. Z.; Plum, M.; Rockstuhl, C.
2023. New Journal of Physics, 25 (12), Art.-Nr.: 123014. doi:10.1088/1367-2630/ad1010

Chemical phases in the solution-grown Zn(O,S) buffer of post-annealed Cu(In,Ga)Se${}_2$ solar cells investigated by transmission electron microscopy and electroreflectance
Jin, X.; Schneider, R.; Popescu, R.; Seeger, J.; Grutke, J.; Zerulla, B.; Hetterich, M.; Hariskos, D.; Witte, W.; Powalla, M.; Gerthsen, D.
2023. Journal of Applied Physics, 133 (16), Art.-Nr.: 165303. doi:10.1063/5.0139264

How can (TD-)DFT improve multi-scale optical simulations of novel nano-materials and devices?
Krstic, M.; Holzer, C.; Zerulla, B.; Beutel, D.; Li, C.; Heinke, L.; Woll, C.; Fernandez-Corbaton, I.; Rockstuhl, C.
2023. CLEO: Science and Innovations : part of Conference on Lasers & Electro-Optics 2023, Optica Publishing Group (OSA)

TURBOMOLE: Today and Tomorrow
Franzke, Y. J.; Holzer, C. H.; Andersen, J. H.; Begušić, T.; Bruder, F.; Coriani, S.; Della Sala, F.; Fabiano, E.; Fedotov, D. A.; Fürst, S.; Gillhuber, S.; Grotjahn, R.; Kaupp, M.; Kehry, M.; Krstić, M.; Mack, F.; Majumdar, S.; Nguyen, B. D.; Parker, S. M.; Pauly, F.; Pausch, A.; Perlt, E.; Phun, G. S.; Rajabi, A.; Rappoport, D.; Samal, B.; Schrader, T.; Sharma, M.; Tapavicza, E.; Treß, R. S.; Voora, V.; Wodyński, A.; Yu, J. M.; Zerulla, B.; Furche, F.; Hättig, C.; Sierka, M.; Tew, D. P.; Weigend, F.
2023. Journal of Chemical Theory and Computation, 19 (20), 6859–6890. doi:10.1021/acs.jctc.3c00347

Exploring Functional Photonic Devices made from a Chiral Metal–Organic Framework Material by a Multiscale Computational Method
Zerulla, B.; Li, C.; Beutel, D.; Oßwald, S.; Holzer, C.; Bürck, J.; Bräse, S.; Wöll, C.; Fernandez-Corbaton, I.; Heinke, L.; Rockstuhl, C.; Krstić, M.
2023. Advanced Functional Materials. doi:10.1002/adfm.202301093

A T‐Matrix Based Approach to Homogenize Artificial Materials
Zerulla, B.; Venkitakrishnan, R.; Beutel, D.; Krstić, M.; Holzer, C.; Rockstuhl, C.; Fernandez-Corbaton, I.
2022. doi:10.48550/arXiv.2207.12228

A T‐Matrix Based Approach to Homogenize Artificial Materials
Zerulla, B.; Venkitakrishnan, R.; Beutel, D.; Krstić, M.; Holzer, C.; Rockstuhl, C.; Fernandez-Corbaton, I.
2022. Advanced Optical Materials, 11 (3), Art.-Nr.: 2201564. doi:10.1002/adom.202201564

A Multi-Scale Approach for Modeling the Optical Response of Molecular Materials Inside Cavities
Zerulla, B.; Krstić, M.; Beutel, D.; Holzer, C.; Wöll, C.; Rockstuhl, C.; Fernandez-Corbaton, I.
2022. Advanced Materials, 34 (21), Art.Nr. 2200350. doi:10.1002/adma.202200350