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

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

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

Affiliation

Qin H; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, People's Republic of China. hanqin1108@163.com.
Zheng Q; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, People's Republic of China.
Zhou YX; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, People's Republic of China.
Li F; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, People's Republic of China.
Li HD; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, People's Republic of China. huidongli@mail.xhu.edu.cn.
Liu QJ; Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
Liu ZT; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.

J Mol Model ; 30(1): 7, 2023 Dec 13.

Article de En | MEDLINE | ID: mdl-38091173

Mots clés

Electronic structure; First-principles calculations; Sensitivity; TATB

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Langue: En Journal: J Mol Model Sujet du journal: BIOLOGIA MOLECULAR Année: 2023 Type de document: Article Pays de publication: Allemagne

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