Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Sou-Ro Cheng"'
Autor:
Sou-Ro Cheng, 鄭淑銣
101
In this thesis, theoretical calculations of decomposition mechanisms and thermodynamic properties for the highly energetic bis(guanidinium) 5,5'-azotetrazolate (GZT) ; and the geometry optimization of the bis(aminoguanidinium) 5,5'-azotetraz
In this thesis, theoretical calculations of decomposition mechanisms and thermodynamic properties for the highly energetic bis(guanidinium) 5,5'-azotetrazolate (GZT) ; and the geometry optimization of the bis(aminoguanidinium) 5,5'-azotetraz
Externí odkaz:
http://ndltd.ncl.edu.tw/handle/36202085451423269875
Publikováno v:
Journal of Molecular Modeling. 19:3705-3717
This study uses the Gaussian 03 program and density functional theory B3LYP with three basis set methods-[B3LYP/6-311+G(d,p), B3LYP/6-31+G(2d,p), and B3LYP/6-31G(d,p)]-to model the highly energetic ionic compound diguanidinium 5,5'-azotetrazolate (GZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96381c9afd7b264d651d33fad63fae13
https://doi.org/10.1007/s00894-013-1903-z
https://doi.org/10.1007/s00894-013-1903-z
Publikováno v:
International Journal of Quantum Chemistry. 108:482-486
This investigation uses the Gaussian 98 program, density functional theory (DFT) B3LYP/6-31G(d,p), and ab initio MP2/6-31G(d,p) and HF/6-31G(d) methods to model energetic diguanidinium 5,5′-azotetrazolate (GZT) ionic species in order to determine t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1859e81c2b02b543856a92b13f66d3af
https://doi.org/10.1002/qua.21523
https://doi.org/10.1002/qua.21523
Autor:
Min Hsien Liu, Sou-Ro Cheng
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 763:149-154
A test set of 35 straight alkyl-chained carboxylic acids and esters was examined to elucidate theoretically their enthalpies of formation by performing density-functional theory (DFT) and ab initio calculations. The calculated error for the straight
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0cc16f4fb2d9495cbef5bdd42556c8db
https://doi.org/10.1016/j.theochem.2006.01.019
https://doi.org/10.1016/j.theochem.2006.01.019
Publikováno v:
Journal of the Chinese Chemical Society. 50:765-775
Diguanidinium-5,5'-azotetrazolate (GZT) is an ionic type high energy compound, which is combined with two guanidinium cations (C(NH 2 ) 3 + or defined as G + ) and one 5,5'-azotetrazolate-2-anion (ZT 2 - ). The structure of ZT 2 - is made up of two N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d1c2113d89394f6553eecd9959d9e33
https://doi.org/10.1002/jccs.200300108
https://doi.org/10.1002/jccs.200300108