DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine-based high-energy density compounds.

Khan, Raza Ullah; Zhu, Simin; Zhu, Weihua

Khan, Raza Ullah; Zhu, Simin; Zhu, Weihua.

Afiliação

Khan RU; Institute for Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, 200 Xiaolingwei Street, Nanjing, 210094, China.
Zhu S; Institute for Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, 200 Xiaolingwei Street, Nanjing, 210094, China.
Zhu W; Institute for Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, 200 Xiaolingwei Street, Nanjing, 210094, China. zhuwh@njust.edu.cn.

J Mol Model ; 25(9): 283, 2019 Aug 29.

Article em En | MEDLINE | ID: mdl-31468179

Palavras-chave

Bond dissociation energy; Density functional theory; Detonation properties; Heats of formation; Impact sensitivity; N-Oxide; Pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine derivatives

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: China

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