First-principles Calculations of Structural, Mechanical and Electronic Properties of Erythritol Tetranitrate, 2,4-Dinitro- 1H-Imidazole, 5-Amino- 3,4-Dinitro- 1H-Pyrazole, 1,1'-Dinitro- 3,3'-Azo- 1,2,4-Triazole, 1-(4-nitro- 1H-Pyrazol- 3-Yl)- 1H-Tetrazole and Ammonium Dinitroguanidine.
Journal of Molecular Modeling（2025）
Key words
Energetic materials,Surface energy,First-principles calculation
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