High-throughput quantum chemistry and virtual screening for OLED material components

Mathew D. Halls; David J. Giesen; Thomas F. Hughes; Alexander Goldberg; Yixiang Cao

doi:10.1117/12.2025092

27 September 2013 High-throughput quantum chemistry and virtual screening for OLED material components

Mathew D. Halls, David J. Giesen, Thomas F. Hughes, Alexander Goldberg, Yixiang Cao

Proceedings Volume 8829, Organic Light Emitting Materials and Devices XVII; 882926 (2013) https://doi.org/10.1117/12.2025092
Event: SPIE Organic Photonics + Electronics, 2013, San Diego, California, United States

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.

Citation Download Citation

Mathew D. Halls, David J. Giesen, Thomas F. Hughes, Alexander Goldberg, and Yixiang Cao "High-throughput quantum chemistry and virtual screening for OLED material components", Proc. SPIE 8829, Organic Light Emitting Materials and Devices XVII, 882926 (27 September 2013); https://doi.org/10.1117/12.2025092

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available