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Subject : density functional theory

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Academic Journal

Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−.

Authors : Xu, Yuangang¹ (AUTHOR); Wang, Pengcheng¹ (AUTHOR); Lin, Qiuhan¹ (AUTHOR)

Source: Journal of Physical Organic Chemistry. Feb2021, Vol. 34 Issue 2, p1-7. 7p.

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Academic Journal

Synthesis, Characterization and DFT Study of a New Family of High-Energy Compounds Based on s -Triazine, Carborane and Tetrazoles.

Authors : Makarenkov, Anton V.¹ (AUTHOR); Kiselev, Sergey S.¹ (AUTHOR); Kononova, Elena G.¹ (AUTHOR)

Source: Molecules. Nov2022, Vol. 27 Issue 21, p7484. 22p.

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Academic Journal

The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule.

Authors : HİLAL, Cihat¹ ; VARIŞ, Serhat²; MERT, Mehmet Erman³

Source: Journal of Natural & Applied Sciences. 2022, Vol. 26 Issue 3, p366-371. 6p.

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Academic Journal

Structures and energies of the tautomers of 1-nitroso-1,2,4-triazol-5-one-2-oxide: New triazol-5-one-n-oxides.

Authors : Ravi, P.¹ ; Tewari, S.¹

Source: Journal of Structural Chemistry. Mar2014, Vol. 55 Issue 2, p248-255. 8p.

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Academic Journal

Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation.

Authors : Jiang, Yuhe¹ (AUTHOR); Luo, Yuqin¹ (AUTHOR); Liu, Jia¹ (AUTHOR)

Source: Journal of the Chinese Chemical Society. Sep2021, Vol. 68 Issue 9, p1617-1629. 13p.

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Academic Journal

Construction of New Insensitive Explosives: Fused N 5 -Chain N ,N ,N -(1,2,3,4-Tetrazole -5-Nitro)-1,3,5-Triamino-2,4,6-Trinitrobenzene Derivatives.

Authors : Ma, Qing^1,2 (AUTHOR); Liao, Long-Yu² (AUTHOR); Cheng, Bi-Bo² (AUTHOR)

Source: Polycyclic Aromatic Compounds. 2016, Vol. 36 Issue 5, p639-655. 17p.

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Academic Journal

A new oxygen-rich and poly-nitrogen energetic complex: synthesis, properties of high energy materials and catalytic decomposition of ammonium perchlorate.

Authors : Li, Bing^1,2 (AUTHOR); Song, Huan^1,2 (AUTHOR); Wu, Huanping^1,2 (AUTHOR)

Source: Journal of Coordination Chemistry. Mar2021, Vol. 74 Issue 7, p1159-1167. 9p.

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Academic Journal

Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol- C-yl)tetrazol-1-ols.

Authors : Li, Xiao-Hong ; Zhang, Rui-Zhou¹; Cui, Hong-Ling¹

Source: Chemistry of Heterocyclic Compounds. Feb2015, Vol. 51 Issue 2, p153-158. 6p. 1 Diagram, 6 Charts, 1 Graph.

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Academic Journal

Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX.

Authors : Wu, Qiong¹ (AUTHOR) ; Yan, Gaojie¹ (AUTHOR); Li, Mingquan¹ (AUTHOR)

Source: Journal of the Chinese Chemical Society. Nov2020, Vol. 67 Issue 11, p1977-1985. 9p.

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Academic Journal

Design and properties prediction of modified CL‐20 energetic derivatives.

Authors : Li, Yunqiu¹ (AUTHOR); Li, Bin¹ (AUTHOR); Xie, Lifeng¹ (AUTHOR)

Source: Journal of the Chinese Chemical Society. Apr2020, Vol. 67 Issue 4, p539-545. 7p.

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نتائج البحث

فلترة النتائج

Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−.

Synthesis, Characterization and DFT Study of a New Family of High-Energy Compounds Based on s -Triazine, Carborane and Tetrazoles.

The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule.

Structures and energies of the tautomers of 1-nitroso-1,2,4-triazol-5-one-2-oxide: New triazol-5-one-n-oxides.

Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation.

Construction of New Insensitive Explosives: Fused N 5 -Chain N ,N ,N -(1,2,3,4-Tetrazole -5-Nitro)-1,3,5-Triamino-2,4,6-Trinitrobenzene Derivatives.

A new oxygen-rich and poly-nitrogen energetic complex: synthesis, properties of high energy materials and catalytic decomposition of ammonium perchlorate.

Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol- C-yl)tetrazol-1-ols.

Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX.

Design and properties prediction of modified CL‐20 energetic derivatives.

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