@phdthesis{Brueckner2017,
  author    = {Br{\"u}ckner, Charlotte},
  title     = {The Electronic Structure and Optoelectronic Processes at the Interfaces in Organic Solar Cells Composed of Small Organic Molecules - A Computational Analysis of Molecular, Intermolecular, and Aggregate Aspects},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-141652},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2017},
  abstract  = {Describing the light-to-energy conversion in OSCs requires a multiscale understanding of the involved optoelectronic processes, i.e., an understanding from the molecular, intermolecular, and aggregate perspective. This thesis presents such a multiscale description to provide insight into the processes in the vicinity of the organic::organic interface, which are crucial for the overall performance of OSCs. Light absorption, exciton diffusion, photoinduced charge transfer at the donor-acceptor interface, and charge separation are included. In order to establish structure-property relationships, a variety of different molecular p-type semiconductors are combined at the organic donor-acceptor heterojunction with fullerene C60, one of the most common acceptors in OSCs. Starting with a comprehensive analysis of the accuracy of diverse ab initio, DFT, and semiempiric methods for the properties of the individual molecules, the intermolecular, and aggregate/device stage are subsequently addressed. At all stages, both methodological concepts and physical aspects in OSCs are discussed to extend the microscopic understanding of the charge generation processes.},
  subject      = {Benchmark},
  language  = {en}
}
@phdthesis{Welz2020,
  author    = {Welz, Eileen},
  title     = {Theoretical Investigations on Inorganic, Boron-containing Biradicals with a unique Structure},
  doi       = {10.25972/OPUS-20259},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-202598},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2020},
  abstract  = {In this work, biradical boron containing systems with various structures are investigated to reveal the dependency of the biradical character on the ligated carbene (NHC, CAAC) and the related steric demands of the substituents.},
  subject      = {Biradical},
  language  = {en}
}