Combinatorial design of OLED-emitting materials

Alan Aspuru-Guzik, Ryan Adams, Marc Baldo, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli

Research output: Contribution to journalConference articlepeer-review

4 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)505-506
Number of pages2
JournalDigest of Technical Papers - SID International Symposium
Issue numberBook 1
StatePublished - Jun 1 2015
Externally publishedYes
Event2015 SID International Symposium - San Jose, United States
Duration: Jun 2 2015Jun 3 2015

All Science Journal Classification (ASJC) codes

  • General Engineering


  • Computational
  • DFT
  • HTVS
  • High-throughput screening
  • TADF
  • TD-DFT
  • Theoretical
  • Theory-driven


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