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3. 39.2: Invited Paper:First, Faster, Further: Competitive Advantage with Next‐Generation Materials Development

Author

Winget, Paul, Kwak, H. Shaun, Dub, Pavel, Abroshan, Hadi, Giesen, Dave, Li, Jun, Cao, Yixiang, Mustard, Thomas J., Duan, Jianxin, Brown, Christopher T., and Halls, Mathew D.

Abstract

We have entered a paradigm-changing era in the way chemists innovate. Many fields, such as automotive engineering and particle physics, rely today on accurate simulation before experimentation. In recent years, chemistry has entered a new phase of chemical solution design powered by a rich set of physics-based and augmented intelligence capabilities. This talk will present select case studies illustrating some of our latest physics-based simulation technology for developing and optimizing OLED materials. We will also introduce an enterprise informatics platform (LiveDesignTM) focused on chemical discovery, enabling multidisciplinary teams to amplify their development cycle with collaboration on a global scale.

Published
2023
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4. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules

Author

Cao, Yixiang, primary, Hughes, Thomas, additional, Giesen, Dave, additional, Halls, Mathew D., additional, Goldberg, Alexander, additional, Vadicherla, Tati Reddy, additional, Sastry, Madhavi, additional, Patel, Bhargav, additional, Sherman, Woody, additional, Weisman, Andrew L., additional, and Friesner, Richard A., additional

Published
2016
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