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  1. No Access

    Article

    First Principles Predict the Structural Properties, Electronic Properties and Phase Diagrams of RDX under High Temperature and Pressure

    This paper studies the three phases of RDX using the first-principles, and calculates electronic properties of RDX. At the same time, the properties of the three phases near the phase transition pressure are c...

    Wei Liu, Yun-Dan Gan, Ying-** Luo, Zheng-Tang Liu… in Moscow University Physics Bulletin (2023)

  2. No Access

    Article

    The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations

    Hydrogen peroxide (H2O2) is used as a fuel and propellant in fuel cells and rockets due to its prominent oxidizing and combustion properties. In addition, hydrogen peroxide, as the energetic material with the sim...

    Wen-Shuo Yuan, Kun-Ming Zhang, Yun-Dan Gan, **ng-Han Li… in Journal of Molecular Modeling (2022)

  3. No Access

    Article

    Electronic, optical, and vibrational properties of B3N3H6 from first-principles calculations

    The structural, electronic, optical, and vibrational properties of B3N3H6 have been calculated by means of the first-principles density functional theory (DFT) calculations within the generalized gradient approxi...

    Yun-Dan Gan, Han Qin, Fu-Sheng Liu, Zheng-Tang Liu… in Journal of Molecular Modeling (2021)

  4. No Access

    Article

    First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

    In recent years, the important energetic material triaminoguanidinium nitrate (TAGN) has been widely used, and the process of synthesizing TAGN has become more and more perfect. However, there are relatively f...

    Wen-Guang Li, Yun-Dan Gan, Zhi-**n Bai, Ming-Jian Zhang… in Journal of Molecular Modeling (2021)

  5. No Access

    Article

    The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]·2H2O and [Mg(H2O)6(N5)2]·4H2O

    The detailed illustrations of the structures, elastic properties, and Raman and IR vibration modes for [Na(H2O)(N5)]·2H2O (a) and [Mg(H2O)6(N5)2]·4H2O (b) have been presented in this investigation by using the fi...

    Han Qin, Sheng-Hai Zhu, Yun-Dan Gan, Mi Zhong… in Journal of Molecular Modeling (2020)