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Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database
Linyuan Wen1,2, Tao Yu1, Weipeng Lai1
1State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, P. R. China.
The Journal of Physical Chemistry Letters
|November 23, 2021
Abstract:
Domain-related knowledge promoted high-throughput cage scaffold screening from the ZINC15 database containing over 130 000 scaffolds and cooperated with combinatorial design to alleviate the lack of cage energetic materials. A dozen candidates were discovered that show excellent energy and safety performance, confirming the effectiveness of our strategy.

