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    Article

    Theoretical studies on energetic materials bearing pentaflurosulphyl (SF 5 ) groups

    Heats of formation (HOF) for a series of energetic materials containing SF5 group were studied by density functional theory. Results show that HOFs increase with the augmention of field effects of substituted gro...

    LI XIAO-HONG, CUI HONG-LING, JU WEI-WEI, LI TONG-WEI in Journal of Chemical Sciences (2014)

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    Article

    Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative

    Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. Th...

    LI XIAO-HONG, CUI HONG-LING, LI LI-BEN, ZHANG XIAN-ZHOU in Journal of Chemical Sciences (2013)