TY - JOUR
T1 - Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
AU - Gómez-Bombarelli, Rafael
AU - Aguilera-Iparraguirre, Jorge
AU - Hirzel, Timothy D.
AU - Duvenaud, David
AU - Maclaurin, Dougal
AU - Blood-Forsythe, Martin A.
AU - Chae, Hyun Sik
AU - Einzinger, Markus
AU - Ha, Dong Gwang
AU - Wu, Tony
AU - Markopoulos, Georgios
AU - Jeon, Soonok
AU - Kang, Hosuk
AU - Miyazaki, Hiroshi
AU - Numata, Masaki
AU - Kim, Sunghan
AU - Huang, Wenliang
AU - Hong, Seong Ik
AU - Baldo, Marc
AU - Adams, Ryan P.
AU - Aspuru-Guzik, Alán
N1 - Publisher Copyright:
© 2016 Macmillan Publishers Limited, part of Springer Nature. All rights reserved.
PY - 2016/10/1
Y1 - 2016/10/1
N2 - Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.
AB - Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.
UR - http://www.scopus.com/inward/record.url?scp=84981173474&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84981173474&partnerID=8YFLogxK
U2 - 10.1038/nmat4717
DO - 10.1038/nmat4717
M3 - Article
C2 - 27500805
AN - SCOPUS:84981173474
SN - 1476-1122
VL - 15
SP - 1120
EP - 1127
JO - Nature Materials
JF - Nature Materials
IS - 10
ER -