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Molecular dynamics and quantum chemical studies on nitroglycerine |
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| Authors: | Lemi Tü rker |
| Affiliation: | Department of Chemistry, Middle East Technical University, 06531, Ankara, Turkey |
| Abstract: | A constant temperature molecular dynamics study has been performed on PM3 (RHF) geometry optimized nitroglycerine molecule. The dynamics was carried out by using MM+ method at 550 K which is above the explosion point of nitroglycerine. Some molecular orbital characteristics of nitroglycerine at elevated temperatures were computed. |
| Keywords: | Nitroglycerine Molecular dynamics Constant temperature dynamics Explosives Nitro compounds |
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