The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations-Reference-Cited by-同舟云学术

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The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations

Published:2023-12-13 Issue:1 Volume:30 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Qin Han,Zheng Qian,Zhou Ying-Xu,Li Fei,Li Hui-Dong,Liu Qi-Jun,Liu Zheng-Tang

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

https://link.springer.com/content/pdf/10.1007/s00894-023-05800-4.pdf

Reference53 articles.

1. Fried LE, Manaa MR, Pagoria PF, Simpson RL (2001) Design and synthesis of energetic materials. Annu Rev Mat Res 31:291

2. Sikder AK, Sikder N (2004) A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications. J Hazard Mater 112:1

3. Jiao F, Xiong Y, Li H, Zhang C (2018) Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering. CrystEngComm 20:1757

4. O’Connor D, Bier I, Hsieh YT, Marom N (2022) Performance of dispersion-inclusive density functional theory methods for energetic materials. J Chem Theory Comput 18:4456

5. Fan J, Su Y, Zhao J (2021) Investigation of electronic and vibrational properties of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate under high-pressure conditions. Phys Chem Chem Phys 23:7442

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