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  1. 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)

  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

    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)