806 results on '"Liu, Qi-Jun"'
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2. First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]
3. First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3
4. Predicting the thermal decomposition temperature of energetic materials from a simple model
5. Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)
6. Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt
7. Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals
8. Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation
9. Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study
10. The calculated electronic and optical properties of β-Ga2O3 based on the first principles
11. Structural, electronic, and optical properties of three types Ca3N2 from first-principles study
12. The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations
13. Electron, phonon, and superconducting properties of Mg2CuH6 under pressure
14. The response of structure and vibrational modes of 1, 3-diamino-2, 4, 6-trinitrobenzene (DATB) to pressure
15. Raman spectra of naphthalene under shock compression
16. Emerging superconductivity rules in rare-earth and alkaline-earth metal hydrides
17. Pressure dependence of superconducting behavior of solid Br and I: A first-principles study
18. Superconductivity and stability of the novel electron-doped H3S system under high pressure
19. Geometrical, elastic, electronic, phonon, and optical properties of Na3AgO2 from first-principles calculation
20. An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds
21. Performance and sensitivity mechanism of the 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB)
22. First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF
23. First-principles calculations of electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(DAG)2(DNAT)·H2O]
24. Superconductivity at 215 K in H3SM (M=Ne, Ar, Kr, Xe, Rn) ternary hydrides
25. Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations
26. Geometrical, electronic and optical properties of seven types ZnO from first-principles calculation
27. Theoretical relationship between vibrational properties and impact sensitivity of energetic materials from the phonon upon transition theory
28. Tracing the main elements and electron orbitals that induce superconducting phase transition
29. Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity
30. The effect of Li doping on superconductivity of SiH4(H2)2 from first-principles calculations
31. Pressure and temperature effects on the Raman spectra of LLM-105
32. The continuous chemical reaction threshold bond for determining the triggering of energetic materials under pressure
33. Phase transition of sulfur during continuous impact loading-unloading process
34. The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations
35. To explore the relationship between energy transfer rate and impact sensitivity by the first-principle calculation method
36. Research of detonation products of RDX/Al from the perspective of composition
37. Raman spectra and vibrational properties of FOX-7 under pressure and temperature: First-principles calculations
38. Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations
39. The structural, mechanical and electronic properties of BaxNy compounds
40. High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)
41. Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)
42. Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation
43. Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations
44. Crystal structures, effective masses, electronic and optical properties of KTa5O13 and KTaO3: A density functional theory study
45. First-principles calculations to investigate structural, electronic and optical properties of two-dimensional ZnIn2S4
46. Effects of electric fields along different directions on the sensitivity and decomposition of TKX-50
47. First-principles study of the structural, electronic and optical properties of two-dimensional PC6X and PX6 (X=N, As)
48. Three-dimensional discrete element method to simulate the ignition and combustion of HMX explosives under hot spots
49. First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X=O, S, Se and Te) compounds
50. First-principles calculations of structural, electronic and elastic properties of carbon allotropes
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