Abstract
The minimum-energy structures and thermodynamic properties of small organic fulminate molecules have been explored. The results show that while these compounds have an impressive specific energy of decomposition, other parameters like detonation pressures and velocities are less so.
| Original language | English |
|---|---|
| Pages (from-to) | 70-79 |
| Number of pages | 10 |
| Journal | Journal of Energetic Materials |
| Volume | 37 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 2 2019 |
Keywords
- Ab initio calculations
- computational chemistry
- high energy density materials
- organic fulminates
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