Published in
Royal Society of Chemistry, CrystEngComm, 4(25), p. 671-682, 2023
DOI: 10.1039/d2ce01554d
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Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate
Journal article published in 2023 by
Chenze Chai,
Qinghai Shu,
Qiang Su,
Jian Wang,
Xijuan Lv,
Dongxu Wang 
,
Lixiang Zhong
,
Lixiang Zhong
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Abstract
Possible configurations of the NTO/AP dimer were selected to analyze the interaction mechanism between NTO and AP, and the possible co-crystal structure of NTO and AP and its properties were predicted using DFT and AIMD methods.