Toward Design of Novel Materials for Organic Electronics.
TL;DR: The development of simulation methods is addressed, with a particular emphasis on predictive multiscale protocols, to complement experimental research in the identification of novel materials and illustrate the potential of these methods with a few prominent recent applications.
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Abstract: Materials for organic electronics are presently used in prominent applications, such as displays in mobile devices, while being intensely researched for other purposes, such as organic photovoltaics, large-area devices, and thin-film transistors. Many of the challenges to improve and optimize these applications are material related and there is a nearly infinite chemical space that needs to be explored to identify the most suitable material candidates. Established experimental approaches struggle with the size and complexity of this chemical space. Herein, the development of simulation methods is addressed, with a particular emphasis on predictive multiscale protocols, to complement experimental research in the identification of novel materials and illustrate the potential of these methods with a few prominent recent applications. Finally, the potential of machine learning and methods based on artificial intelligence is discussed to further accelerate the search for new materials.
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain,Shyue Ping Ong,Geoffroy Hautier,Wei-Wei Chen,William D. Richards,Stephen Dacek,Shreyas Cholia,Dan Gunter,David Skinner,Gerbrand Ceder,Kristin A. Persson +10 more
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