Journal
NATURE MATERIALS
Volume 15, Issue 10, Pages 1120-+Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/NMAT4717
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Funding
- Samsung Advanced Institute of Technology
- DOE Office of Science Graduate Fellowship
- US Department of Energy, Office of Basic Energy Sciences [DE-FG02-07ER46474]
- German Academic Exchange Service (DAAD)
- FAS Research Computing
- Div Of Information & Intelligent Systems
- Direct For Computer & Info Scie & Enginr [1421780] Funding Source: National Science Foundation
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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%.
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