34.4: Invited Paper: Combinatorial Design of OLED‐Emitting Materials. Issue 1 (June 2015)

• Record Type: Journal Article
• Authors: Aspuru‐Guzik, Alán; Adams, Ryan; Baldo, Marc; Aguilera‐Iparraguirre, Jorge; Gómez‐Bombarelli, Rafael
• Is Part Of: Digest of technical papers. Volume 46:Issue 1(2015)
• Page Start: 505
• Page End: 506
• Publication Date: 2015-06
• Subjects: DFT -- TD‐DFT -- computational -- theoretical -- theory‐driven -- high‐throughput screening -- HTVS -- TADF; Information display systems -- Congresses; 621.3815422
• DOI: 10.1002/sdtp.10444
• Languages: English
• ISSNs: 0097-966X

Abstract

Abstract : We report the first results from a combinatorial design effort focused on new OLED emitters that exploit thermally‐activated delayed fluorescence. Using quantum chemistry and machine learning techniques to prune a pool of over 400, 000 combinations of donor and acceptor subgroups, we demonstrate new dyes that are state‐of‐the‐art, yet entirely computationally‐derived.