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Article
Theoretical studies on energetic materials bearing pentaflurosulphyl (SF 5 ) groups
Heats of formation (HOF) for a series of energetic materials containing SF5 group were studied by density functional theory. Results show that HOFs increase with the augmention of field effects of substituted gro...
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Article
Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative
Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. Th...