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• W3183290479 startingPage "1852" @default.
• W3183290479 abstract "Abstract A series of new cage compounds with high energy and low sensitivity by introducing –C(R2)–, –N(R)–, and –O– were designed. Then their properties including electronic structures, heats of formation, densities, detonation performances, thermal stability, and impact sensitivity were investigated using density functional theory. The results show that most of the designed compounds show excellent performance comparable with CL‐20, indicating that designing novel cage compounds is a very effective way to obtain potential energetic compounds with outstanding detonation properties. Taking both the detonation performance and stability into consideration, six compounds may be selected as attractive potential candidates of high energy density compounds. It may be expected that our results would contribute to the theoretical design of new‐generation energetic explosives." @default.
• W3183290479 created "2021-08-02" @default.
• W3183290479 creator A5017421011 @default.
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• W3183290479 date "2021-07-13" @default.
• W3183290479 modified "2023-09-27" @default.
• W3183290479 title "Theoretical design on a series of new cage‐shaped high energy density compounds" @default.
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• W3183290479 doi "https://doi.org/10.1002/jccs.202100124" @default.
• W3183290479 hasPublicationYear "2021" @default.
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