Density Functional Theory Studies of Energetic Materials
First-principles calculations employing density functional theory (DFT) were performed on the energetic materials PETN, HMX, RDX, nitromethane, and a recently discovered material, nitrate ester 1 (NEST-1). The aims of the study were to accurately predict the isothermal equation of state for each mat...
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| Format: | Others |
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Scholar Commons
2009
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| Online Access: | http://scholarcommons.usf.edu/etd/3691 http://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=4887&context=etd |