Zobrazeno 1 - 10
of 305
pro vyhledávání: '"Xue-Hai Ju"'
Publikováno v:
Energetic Materials Frontiers, Vol 3, Iss 4, Pp 273-282 (2022)
To illustrate atomic-level insights into the physicochemical behavior of 1,1-diamino-2,2-dinitroethylene (FOX-7) under shock stimulation, this study applied pressure of 1 GPa–90 GPa on different crystalline faces through reactive molecular dy
Externí odkaz:
https://doaj.org/article/49e368ec04ac4ea49820da847f75025f
Publikováno v:
ACS Omega, Vol 5, Iss 36, Pp 23193-23200 (2020)
Externí odkaz:
https://doaj.org/article/f0bce4bfd85c47a6b9ee517c31b2718e
Publikováno v:
ACS Omega, Vol 5, Iss 36, Pp 23491-23496 (2020)
Externí odkaz:
https://doaj.org/article/60f849e429604458aa3fc5d4d138a28a
Publikováno v:
Journal of Chemistry, Vol 2020 (2020)
Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1
Externí odkaz:
https://doaj.org/article/e497f35f32b74161bfca77bf74607aaf
Publikováno v:
Journal of Chemistry, Vol 2020 (2020)
The mechanisms involved in reactions between methane, n-hexane, n-butanol, cyclohexane, and nitric acid were explored by density functional theory calculations. All the calculations in gas phase and n-tributyl phosphate (TBP) solvent were performed a
Externí odkaz:
https://doaj.org/article/a2ff65ac020545b7ba473e11a5f2c4c9
Publikováno v:
Croatica Chemica Acta, Vol 89, Iss 1, Pp 81-90 (2016)
The electronic structures and charge transport properties of 1,3,5-tripyrrolebenzene (TPB) and its substituted derivatives with –F and –CN groups have been investigated by DFT calculations in combination with the Marcus hopping model. The dimer g
Externí odkaz:
https://doaj.org/article/83b38f464994483383217931772d9c28
Publikováno v:
Molecules, Vol 25, Iss 8, p 1783 (2020)
Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5−. The
Externí odkaz:
https://doaj.org/article/0acbc7b2f32046799db3434650167a47
Autor:
Shan-Qisong Huang, Xue-Hai Ju
Publikováno v:
Journal of Chemistry, Vol 2017 (2017)
First-principles calculation based on the GGA methods has been applied to the prediction of the properties of bulk α-uranium and seven α-uranium surfaces. The number of layers in the slab has great effects on the simulated surface properties. The p
Externí odkaz:
https://doaj.org/article/89c9a82c2b36435796b4f4af131f2a29
Publikováno v:
Molecules, Vol 24, Iss 17, p 3134 (2019)
On the basis of thieno(3,2-b)thiophene and dithieno[3,2-b:2′,3′-d]thiophene (T2 and T3 moieties) as π-linker, the A, D and S series dyes were designed to investigate the effect of the introducing N+ as an “electron trap” into T2 and T3 on th
Externí odkaz:
https://doaj.org/article/7b1e21ea6aa84ac0a8626a43ceb8f7cc
Publikováno v:
Journal of the Chinese Chemical Society; May2024, Vol. 71 Issue 5, p438-454, 17p