Hybrid computational approaches for accurate crystalline density prediction of cyclo-pentazolate salts
材料科学
计算机科学
计算化学
化学
作者
Chao Chen,Yilin Cao,Yiding Ma,Weipeng Lai,Tao Yu,Zhixiang Zhang,Sergey V. Bondarchuk,Yingzhe Liu
出处
期刊：CrystEngComm [Royal Society of Chemistry] 日期：2025-01-01卷期号：27 (22): 3833-3842
标识
DOI：10.1039/d5ce00194c
摘要
Three approaches are presented to accurately predict the crystal density of cyclo-pentazolate salts based on three level chemical descriptions for both metal and organic cations, using a comprehensive list of available experimental data.
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(2025-6-4)
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