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First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH 4 ) 2 (DNAT)].

Si-Jia LeiQi-Jun LiuFu-Sheng LiuZheng-Tang LiuWen-Shuo Yuan
Published in: Journal of molecular modeling (2024)
) were treated as valence electrons in our study.
Keyphrases
  • density functional theory
  • molecular dynamics simulations
  • molecular dynamics
  • newly diagnosed