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  1. No Access

    Article

    DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN

    Based on the density functional theory, the mechanism of intermolecular interaction between two energetic ionic salts dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and ammonium dinitramide (ADN) w...

    Bi-Bo Li, Shu-Hai Zhang, Rui-Jun Gou, Shuang-Fei Zhu, Yang Liu… in Chemical Papers (2023)

  2. No Access

    Article

    Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole

    Eutectic mixtures of 3,4-dinitropyrazole (DNP) and 1-methyl-3,4,5-trinitropyrazole (MTNP) were investigated by theoretical and experimental methods. The mass ratio of DNP and MTNP ranged from 0:100 to 100:0. M...

    Shuang-fei Zhu, Shu-hai Zhang, Rui-jun Gou, Fu-de Ren in Journal of Molecular Modeling (2017)

  3. No Access

    Article

    Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)

    The effects of the molar ratio, temperature, and solvent on the formation of the cocrystal explosive DNP/CL-20 were investigated using molecular dynamics (MD) simulation. The cocrystal structure was predicted ...

    Shuang-fei Zhu, Shu-hai Zhang, Rui-jun Gou, Gang Han… in Journal of Molecular Modeling (2017)