Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Bu-Tong Li"'
Autor:
Bu-tong Li, Lu-lin Li
Publikováno v:
Central European Journal of Energetic Materials. 17:107-118
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b533c84aa9d2aa84c0ab8fdd91505a45
https://doi.org/10.22211/cejem/119139
https://doi.org/10.22211/cejem/119139
Publikováno v:
Molecular Simulation. 45:1459-1464
A series of nitro-derivatives of pyrrole were designed by replacing the hydrogen atoms on the pyrrole ring with nitro system. In order to investigate the thermodynamic and kinetic stability of thes...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc40182fd022363f6f59757e9ce920c6
https://doi.org/10.1080/08927022.2019.1655561
https://doi.org/10.1080/08927022.2019.1655561
Publikováno v:
Molecular Physics. 118:e1708491
High-energy-density compounds are designed successively by substituting the hydrogen atoms of 1H-pyrazole by the nitro group. The thermal stabilities are explored by the calculations of the heat of...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67335712bf09a6fa84668007c47494bb
https://doi.org/10.1080/00268976.2019.1708491
https://doi.org/10.1080/00268976.2019.1708491
Publikováno v:
Russian Journal of Physical Chemistry; Nov2020, Vol. 94 Issue 11, p2195-2200, 6p
Publikováno v:
Comptes Rendus Chimie. 16:765-772
Density functional theory (DFT) was used to study the heat of formation (HOFs), electronic structure, energetic properties and thermal stability for a series of purine derivatives with difluoroamino groups. The isodesmic reaction method was employed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c376370162e557ecbe303b5c9884c48
https://doi.org/10.1016/j.crci.2013.04.012
https://doi.org/10.1016/j.crci.2013.04.012
Publikováno v:
Journal of Molecular Modeling. 19:2235-2242
As part of a search for high energy density materials (HEDMs), a series of purine derivatives with nitro groups were designed computationally. The relationship between the structures and the performances of these polynitropurines was studied. Density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f292373e3f6f73f84f6c569881b8120f
https://doi.org/10.1007/s00894-013-1764-5
https://doi.org/10.1007/s00894-013-1764-5
Publikováno v:
Structural Chemistry. 24:375-381
The series of nitro-triaziridines had been studied as high-energy density compounds at B3LYP/6-311G** and MP2/6-311G** levels by means of density functional theory. The heats of formation (HOFs), bond dissociation energies, and detonation performance
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52e38c3f7b2dd663fc430abb7c124d62
https://doi.org/10.1007/s11224-012-0083-2
https://doi.org/10.1007/s11224-012-0083-2
Publikováno v:
Journal of Molecular Modeling. 18:4557-4563
A series of polynitrosoprismanes, C(6)H(6 - n )(NO)( n ) (n = 1-6), considered as high energy density compounds (HEDCs), have been designed computationally. We calculated the electronic structures, the heats of formation, the specific enthalpies of c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a40abc298ac127334b0a59c6328cafbc
https://doi.org/10.1007/s00894-012-1471-7
https://doi.org/10.1007/s00894-012-1471-7
Publikováno v:
Journal of Molecular Modeling. 18:4217-4223
A series of polydinitroaminocubanes have been designed computationally. We calculated the heats of formation, the detonation velocity (D) and detonation pressure (P) of the title compounds by density function theory (DFT) with 6-311 G** basis set. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f74884f56cfeae92f3afeb46bb33abcb
https://doi.org/10.1007/s00894-012-1430-3
https://doi.org/10.1007/s00894-012-1430-3
Publikováno v:
Structural Chemistry. 23:1837-1841
A series of ethylene oxide derivations, C2OH4–n (NO2) n (x = 1–4), has been designed computationally. We calculated the heats of formation (HOFs), bond dissociation energy (BDE), and explosive performances (detonation velocity and detonation pres
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c1efdb1ffd75ecf12cc06f191883a22
https://doi.org/10.1007/s11224-012-9992-3
https://doi.org/10.1007/s11224-012-9992-3