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- W1582545303 abstract "The objective of this chapter is to illustrate the use of modern quantum chemical methods in the rational design of energetic materials with targeted properties. In the first part we discuss the methods that are used for prediction of thermochemical data, and for analysis of decomposition pathways and kinetic stabilities of new compounds. We also describe how quantum chemical methods can be used for predicting spectroscopic data, synthesis pathways, and performance characteristics of energetic materials. In the remaining part of the chapter we provide examples of the theoretical characterization of a number of compounds with promising properties for use in green propellants. Two of these, 1-nitro-2-oxo-3-amino-triazene and tetraazatetrahedrane, combine high kinetic stabilities with excellent propulsion performance." @default.
- W1582545303 created "2016-06-24" @default.
- W1582545303 creator A5017198132 @default.
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- W1582545303 date "2014-01-17" @default.
- W1582545303 modified "2023-10-03" @default.
- W1582545303 title "Theoretical Design of Green Energetic Materials: Predicting Stability, Detection, Synthesis and Performance" @default.
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- W1582545303 doi "https://doi.org/10.1002/9781118676448.ch02" @default.
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