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Proceedings Paper

High-throughput quantum chemistry and virtual screening for OLED material components
Author(s): Mathew D. Halls; David J. Giesen; Thomas F. Hughes; Alexander Goldberg; Yixiang Cao
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Paper Abstract

Computational structure enumeration, analysis using an automated simulation workflow and filtering of large chemical structure libraries to identify lead systems, has become a central paradigm in drug discovery research. Transferring this paradigm to challenges in materials science is now possible due to advances in the speed of computational resources and the efficiency and stability of chemical simulation packages. State-of-the-art software tools that have been developed for drug discovery can be applied to efficiently explore the chemical design space to identify solutions for problems such as organic light-emitting diode material components. In this work, virtual screening for OLED materials based on intrinsic quantum mechanical properties is illustrated. Also, a new approach to more reliably identify candidate systems is introduced that is based on the chemical reaction energetics of defect pathways for OLED materials.

Paper Details

Date Published: 27 September 2013
PDF: 6 pages
Proc. SPIE 8829, Organic Light Emitting Materials and Devices XVII, 882926 (27 September 2013); doi: 10.1117/12.2025092
Show Author Affiliations
Mathew D. Halls, Schrödinger Inc. (United States)
David J. Giesen, Schrödinger Inc. (United States)
Thomas F. Hughes, Schrödinger Inc. (United States)
Alexander Goldberg, Schrödinger Inc. (United States)
Yixiang Cao, Schrödinger Inc. (United States)


Published in SPIE Proceedings Vol. 8829:
Organic Light Emitting Materials and Devices XVII
Franky So; Chihaya Adachi, Editor(s)

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