Looking for high energy density compound
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Gui-Xiang Wang; Xue-Dong Gong; Yan Liu; Hong-Chen Du; Xiao-Juan Xu; He-Ming Xiao
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Article
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2010
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John Wiley and Sons
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English
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The derivatives of DPO (2,5-dipicryl-1,3,4-oxadiazole) are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G\* level. The bond length is focused to primarily predict thermal stability and the pyrolysis mechanism of the title compounds. Detonation propert