Abstract
The field of organic semiconductors is multifaceted and the potentially suitable molecular compounds are very diverse. Representative examples include discotic liquid crystals, dye-sensitized solar cells, conjugated polymers, and graphene-based low-dimensional materials. This huge variety not only represents enormous challenges for synthesis but also for theory, which aims at a comprehensive understanding and structuring of the plethora of possible compounds. Eventually computational methods should point to new, better materials, which have not yet been synthesized. In this perspective, it is shown that the answer to this question rests upon the delicate balance between computational efficiency and accuracy of the methods used in the virtual screening. To illustrate the fundamentals of virtual screening, chemical design of non-fullerene acceptors, thermally activated delayed fluorescence emitters, and nanographenes are discussed.