2018•Computational and Theoretical ChemistryRequires access

Computational design of high energy density materials with zero oxygen balance: A combination of furazan and piperazine rings

He Lin, Dongdong Yang, Nan Lou, Shunguan Zhu, Hongzhen Li

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Key concepts: Detonation, Piperazine, Chemistry, Oxygen balance, Density functional theory, Bond-dissociation energy, Detonation velocity, Standard enthalpy of formation

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