Discovering New Molecules for Organic Electronics from The Chemical Supply Chain

We present our methodology to discover novel active molecular compounds for organic electronics combining high-throughput virtual screening and knowledge of the chemical supply chain. The talk with provide new recent examples of the discovery of (i) dual emitters, (ii) molecules with inverted single-triplet gap and (iii) low energy emitters. In all cases the discovery take places in two steps, the exploration of a large chemical space of pre-computed properties followed by a refinement of the search through more computationally demaning screening steps. The approach is designed to allow facile experimental verification of the predictions and some verifications will be presented as part of the lecture. The web platform enabling similar workflows to be adapted to different properties is presented.<br/><br/>[1] D. Padula, O.H. Omer, T. Nematiaram, A. Troisi, <i>Energ. Environ. Sci.</i> 12, 2412 (2019)<br/>[2] T. Nematiaram, A. Troisi, <i>Chem. Mater</i>. 34, 4050 (2022)<br/>[3] O.H. Omer, D. Padula, T. Nematiaram, A. Troisi, <i>Scientific Data</i> 9, 54 (2022)<br/>[4] O.H. Omer, X.-Y. Xie, A. Troisi, D. Padula, <i>J. Am. Chem. Soc. </i>145, 19790 (2023)