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3,3'-azobis (38) 38
detonation properties (17) 17
derivatives (14) 14
chemistry (13) 13
chemistry, physical (13) 13
density functional theory (12) 12
molecules (12) 12
thermodynamics (11) 11
chemistry, multidisciplinary (10) 10
nitrogen-rich compound (10) 10
explosives (8) 8
thermal-decomposition (8) 8
density functionals (7) 7
engineering, chemical (7) 7
heat of formation (7) 7
heats (7) 7
synthesis (7) 7
bond-dissociation energies (6) 6
compound (6) 6
density (6) 6
index medicus (6) 6
salts (6) 6
analysis (5) 5
chemistry, applied (5) 5
crystal-structure (5) 5
decomposition (5) 5
dft (5) 5
energetic materials (5) 5
enthalpies (5) 5
heats of formation (5) 5
nitrogen (5) 5
3,3′-azobis (4) 4
bond dissociation energy (4) 4
chemistry, organic (4) 4
crystal structure (4) 4
detonation (4) 4
nitrogen - chemistry (4) 4
physical chemistry (4) 4
precursor (4) 4
tetrazoles - chemistry (4) 4
thermal stability (4) 4
biochemistry & molecular biology (3) 3
carbon nitrides (3) 3
chemical properties (3) 3
combustion (3) 3
computer applications in chemistry (3) 3
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density-functional calculations (3) 3
energy & fuels (3) 3
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pressure (3) 3
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solid-phase heats (3) 3
structure (3) 3
thermodynamic properties (3) 3
1,1-diamino-2,2-dinitroethylene (2) 2
3,3 '-azobis (2) 2
a: molecular structure, quantum chemistry, general theory (2) 2
ab-initio (2) 2
algorithms (2) 2
aminotetrazoles (2) 2
aromatic compounds (2) 2
azide (2) 2
azido-cyclization (2) 2
azoles (2) 2
behavior (2) 2
biophysics (2) 2
bond dissociation energies (2) 2
chemistry, inorganic & nuclear (2) 2
chemistry/food science, general (2) 2
complexes (2) 2
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daat (2) 2
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electronic structure (2) 2
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energy gap (2) 2
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Chinese Journal of Organic Chemistry, ISSN 0253-2786, 08/2009, Volume 29, Issue 8, pp. 1243 - 1248
A novel synthetic approach of 3,3'-azobis(6-amino-1,2,4,5-tetrazine) (DAAT) was firstly devised. Taking 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine... 
Bond order | Synthesis | Theoretical calculation | 3,3′-Azobis(6-amino-1,2,4,5-tetrazine) | Geometric configuration | Thermodynamics property | synthesis | geometric configuration | theoretical calculation | bond order | CHEMISTRY, ORGANIC | 3,3 '-azobis(6-amino-1,2,4,5-tetrazine) | thermodynamics property
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 06/2015, Volume 40, Issue 3, pp. 366 - 373
Journal Article
Frontiers of Chemistry in China, ISSN 1673-3495, 4/2007, Volume 2, Issue 2, pp. 113 - 117
The synthesis of high-nitrogen energetic material 3,3′-azobis (6-amino-1,2,4,5-tetrazine) (DAAT) from 3,6-bis (3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine by a... 
synthesis | Chemistry | thermal decomposition | high-nitrogen compound | Chemistry/Food Science, general | explosive performance | 3,3′-azobis (6-amino-1,2,4,5-tetrazine) | DAAT | 3,3́-azobis (6-amino-1,2,4,5-tetrazine) | Explosive performance | Synthesis | Thermal decomposition | High-nitrogen compound
Journal Article
International Journal of Electrochemical Science, ISSN 1452-3981, 2013, Volume 8, Issue 7, pp. 9459 - 9473
First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of... 
Electronic structure | Chemical bonding | Optical properties | 5-azido-1H-tetrazole | ELECTROCHEMISTRY | CRYSTAL-STRUCTURE | AB-INITIO | CORROSION | NITROGEN-RICH COMPOUND | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | TETRAZOLE DERIVATIVES | ALLOYS | IMPACT SENSITIVITY | CARBON NITRIDES | IONIC LIQUIDS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2013, Volume 15, Issue 40, pp. 17681 - 17688
A new high performance yet insensitive explosive is proposed, based on an extensive computational study of tris(tetrazolyl) amine in the solid state and in the... 
NITROGEN-RICH | DFT | APPROXIMATION | CRYSTAL-STRUCTURE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SOLID-PHASE HEATS | THERMAL-DECOMPOSITION | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | LATTICE ENERGIES | COMPUTATIONAL PREDICTION | Interlayers | Solid state | Phases | Mathematical analysis | Explosions | Hydrogen bonding | Gas phases | Crystal structure
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 02/2015, Volume 1054, pp. 55 - 62
[Display omitted] •Systematic design of azole substituted tetrazolo[1,5-b][1,2,4,5]tetrazines.•Prediction of gas phase heat of formation, heats of sublimation... 
Density functional theory | Power index | Heat of formation | Tetrazole | Detonation properties | EXPLOSIVES | COMPOUND | CHEMISTRY, PHYSICAL | SURFACE ELECTROSTATIC POTENTIALS | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | PREDICTION | MOLECULES | TETRAZINES | TRIAZOLE | IMPACT SENSITIVITY | DERIVATIVES | Density functionals | Thermodynamics | Analysis
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 11/2015, Volume 134, Issue 11, pp. 1 - 11
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 08/2004, Volume 29, Issue 4, pp. 209 - 215
The synthesis and properties of various 1,2,4,5‐tetrazine explosives and energetic materials are described. These are the nitrate and perchlorate salts of... 
Tetrazines | Explosives | Synthesis | synthesis | ENGINEERING, CHEMICAL | CHEMISTRY, APPLIED | explosives | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | tetrazines
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2015, Volume 1068, pp. 142 - 148
[Display omitted] •DMSO leads to notable reduction of energy and a little decrease of cyclization barriers.•The barriers of the first and second cyclization... 
DMSO solvent effects | 3, 6-Diazido-1,2,4,5-tetrazine (DAT) | Azido-cyclization | Density functional theory (DFT) | TETRAZOLE EQUILIBRIUM | ISOMERIZATION | COMPOUND | CHEMISTRY, PHYSICAL | SALTS | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | MOLECULAR-ORBITAL CALCULATIONS | AROMATICITY | NITROGEN | 3,6-DI(AZIDO)-1,2,4,5-TETRAZINE | TAUTOMERISM
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 01/2018, Volume 43, Issue 1, pp. 75 - 82
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 01/2013, Volume 26, Issue 1, pp. 30 - 36
In this work, a set of derivatives of 2‐(5‐amino‐3‐nitro‐1,2,4‐triazolyl)‐3,5‐dinitropyridine (PRAN) with different energetic substituents (−N3, –NO2, –NH2,... 
PRAN | sensitivity | density | detonation properties | density functional theory | CHEMISTRY, ORGANIC | CHEMISTRY, PHYSICAL | DISSOCIATION-ENERGIES | NITROGEN-RICH COMPOUND | THERMAL-DECOMPOSITION | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | PREDICTION | QUANTUM-MECHANICAL CALCULATIONS | ENERGETIC MOLECULES | HEATS | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 7/2014, Volume 126, Issue 4, pp. 1163 - 1172
Heats of formation (HOF) for a series of energetic materials containing SF5 group were studied by density functional theory. Results show that HOFs increase... 
Chemistry | density | Chemistry/Food Science, general | Density functional theory | detonation properties | pentafluorosulphanyl groups | heats of formation | HEATS | DENSITY-FUNCTIONAL CALCULATIONS | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | CHEMISTRY, MULTIDISCIPLINARY | Density functionals | Pyrolysis | Analysis
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 2014, Volume 126, Issue 6, pp. 1753 - 1762
Based on the full optimized molecular geometric structures at B3LYP/6-311++G**level, the densities (rho), heats of formation (HOFs), detonation velocities (D)... 
heat of formation | Density functional theory | energy gap | detonation performance | ditetrazoles derivatives | DETONATION PROPERTIES | 3,3'-AZOBIS(6-AMINO-1,2,4,5-TETRAZINE) | SALTS | CHEMISTRY, MULTIDISCIPLINARY | Azoles (Class of compounds) | Computational chemistry | Analysis | Density functionals | Models | Explosives | Properties | Structure
Journal Article