Combinatorial design of OLED-emitting materials

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

doi:10.1002/sdtp.10444

Combinatorial design of OLED-emitting materials

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

Research output: Contribution to journal › Conference article › peer-review

4 Scopus citations

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.

Original language	English (US)
Pages (from-to)	505-506
Number of pages	2
Journal	Digest of Technical Papers - SID International Symposium
Volume	46
Issue number	Book 1
DOIs	https://doi.org/10.1002/sdtp.10444
State	Published - Jun 1 2015
Externally published	Yes
Event	2015 SID International Symposium - San Jose, United States Duration: Jun 2 2015 → Jun 3 2015

All Science Journal Classification (ASJC) codes

General Engineering

Keywords

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

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10.1002/sdtp.10444

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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.",

keywords = "Computational, DFT, HTVS, High-throughput screening, TADF, TD-DFT, Theoretical, Theory-driven",

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AU - Aspuru-Guzik, Alan

AU - Adams, Ryan

AU - Baldo, Marc

AU - Aguilera-Iparraguirre, Jorge

AU - Gómez-Bombarelli, Rafael

PY - 2015/6/1

Y1 - 2015/6/1

N2 - 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.

AB - 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.

KW - Computational

KW - DFT

KW - HTVS

KW - High-throughput screening

KW - TADF

KW - TD-DFT

KW - Theoretical

KW - Theory-driven

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DO - 10.1002/sdtp.10444

M3 - Conference article

AN - SCOPUS:84963650353

SN - 0097-966X

VL - 46

SP - 505

EP - 506

JO - Digest of Technical Papers - SID International Symposium

JF - Digest of Technical Papers - SID International Symposium

IS - Book 1

T2 - 2015 SID International Symposium

Y2 - 2 June 2015 through 3 June 2015

ER -

Combinatorial design of OLED-emitting materials

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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