High-Throughput Virtual Screening for Organic Electronics—Experimental Benchmarks

We briefly review our progress in performing virtual screening of all 12M commercially available compounds and its application to the problem of finding novel singlet fission materials, emissive molecules and electron acceptors. This talk will focus on harnessing experimental dataset to provide a benchmark for the validation of the computed results. A methodology is introduced to automate the interpretation of the experimental optical absorption spectra and determine key molecular parameters such as the oscillator strength, the singlet excitation energy and the exciton reorganization energy. The presentation will then consider several examples of molecules identified through high-throughput virtual screening that have displayed experimentally the desired properties.

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