High-throughput Design of Energetic Molecules

Jian Liu,Shicao Zhao,Bowen Duan,Xudong He,Chunming Yang,Xuemei Pu,Xinben Zhang, Yonghao Xiao,Fude Nie,Wen Qian,Geng Li,Chaoyang Zhang

JOURNAL OF MATERIALS CHEMISTRY A（2023）

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摘要

High-throughput design of energetic molecules implemented by molecular docking, AI-aided molecular design, an automated computation workflow, a structure−property database, deep learning QSPRs and an easy-to-use platform.

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关键词

High-Throughput,Molecular Dynamics Simulations,High-Energy Density Materials,Molecular Simulations,Materials Discovery

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