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Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes
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作者 Xiao-juan Xu He-ming Xiao +1 位作者 Gui-xiang Wang xue-hai ju 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第5期395-400,共6页
在 B3LYP/6-31G 的密度功能理论*水平被采用学习结构,包括全部的精力( E <SUB > ZPE </SUB>),几何学,氧平衡( OB <SUB>100</SUB>),偶极子时刻, polynitro-hexaazaadamantanes ( PNHAA )和高精力密度混合物(... 在 B3LYP/6-31G 的密度功能理论*水平被采用学习结构,包括全部的精力( E <SUB > ZPE </SUB>),几何学,氧平衡( OB <SUB>100</SUB>),偶极子时刻, polynitro-hexaazaadamantanes ( PNHAA )和高精力密度混合物( HEDC )的潜在的候选人。 PNHAA 的结构的参数,例如最大的 NNO <SUB>2</SUB>契约长度(磅 <SUB >最大</SUB>),最少 NN Mulliken 人口( B <SUB > NN </SUB>),最少 nitro 组上的否定充电( Q <SUB >没有<SUB>2</SUB></SUB>)和 OB <SUB>100</SUB>,被学习预言他们的相对稳定性或敏感(容易为开始爆炸,高敏感工具低稳定性)。一样的结论从四个参数被得出,这被发现。与 nitro 组增加的数字,这些混合物的稳定性减少。OB <SUB>100</SUB> 在识别异构体,而是 E <SUB 失败了 > ZPE </SUB> 精力和偶极子时刻被认为为异构体给更可靠的结果。 展开更多
关键词 多硝基氮杂金刚烷 密度泛函理论 感度 氧平衡 Mulliken集居数
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Effects of elevated CO_2 levels on root morphological traits and Cd uptakes of two Lolium species under Cd stress 被引量:4
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作者 Yan JIA Shi-rong TANG +4 位作者 xue-hai ju Li-na SHU Shu-xing TU Ren-wei FENG Lorenzino GIUSTI 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE CAS CSCD 2011年第4期313-325,共13页
This study was conducted to investigate the combined effects of elevated CO2 levels and cadmium (Cd) on the root morphological traits and Cd accumulation in Lolium multiflorum Lam.and Lolium perenne L.exposed to two C... This study was conducted to investigate the combined effects of elevated CO2 levels and cadmium (Cd) on the root morphological traits and Cd accumulation in Lolium multiflorum Lam.and Lolium perenne L.exposed to two CO2 levels (360 and 1000 μl/L) and three Cd levels (0,4,and 16 mg/L) under hydroponic conditions.The results show that elevated levels of CO2 increased shoot biomass more,compared to root biomass,but decreased Cd concentrations in all plant tissues.Cd exposure caused toxicity to both Lolium species,as shown by the restrictions of the root morphological parameters including root length,surface area,volume,and tip numbers.These parameters were significantly higher under elevated levels of CO2 than under ambient CO2,especially for the number of fine roots.The increases in magnitudes of those parameters triggered by elevated levels of CO2 under Cd stress were more than those under non-Cd stress,suggesting an ameliorated Cd stress under elevated levels of CO2.The total Cd uptake per pot,calculated on the basis of biomass,was significantly greater under elevated levels of CO2 than under ambient CO2.Ameliorated Cd toxicity,decreased Cd concentration,and altered root morphological traits in both Lolium species under elevated levels of CO2 may have implications in food safety and phytoremediation. 展开更多
关键词 Elevated CO2 levels Lolium multiflorum Lam. Lolium perenne L. Root morphology Cd uptake Cd stress
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The smart precursors of energetic–energetic cocrystals from eutectic precursors
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作者 Hua-Rong Li Yuan-Jie Shu +3 位作者 Chi Song Ling Chen Rui-juan Xu xue-hai ju 《Chinese Chemical Letters》 SCIE CAS CSCD 2014年第5期783-786,共4页
The selected 18 energetic compounds were theoretically investigated by using the density functional theory(DFT) quantum mechanical code,DMol3,and the Hansen solubility parameters(HSPs) analyses.The results showed ... The selected 18 energetic compounds were theoretically investigated by using the density functional theory(DFT) quantum mechanical code,DMol3,and the Hansen solubility parameters(HSPs) analyses.The results showed that 4-nitrotoluene,4-nitrophenol,N N0-dimethyl-N N0-diphenylurea and N N0-diethyl-N N0-diphenylurea contain relatively electron-rich aromatic rings.Four satisfactory energetic precursors with electron-rich rings were quickly and effectively found by electrostatic potential(ESP)surfaces and HSPs analyses.The results also indicated that the absolute value of the lowest unoccupied molecular orbital(LUMO) of the energetic precursors with electron-rich rings often was less than3.00 eV,and the absolute value of LUMO of the energetic precursors with electron deficient rings was often more than 3.00 eV.Additionally,we found that with at least two eutectic points was a prerequisite for two precursors to form a cocrystal. 展开更多
关键词 Energetic–energetic cocrystals Precursors Eutectics Electron-rich rings
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