diradical相关论文
The parent and radical-modified chitin units are computationally studied and the parent chitin unit possesses closed-she......
Stable organic diradicals have received a considerable attention owing to their intriguing solid-state properties....
During the past decades, single-walled carbon nanotubes (SWNT) have attracted considerable attentions due to their uniqu......
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采用Nakatsuji提出的对称匹配耦合簇相互作用(SAC-CI)方法,计算了Si(CH3)2O双自由基分子的基态,单重三重激发态,阳离子二重态和阴......
采用密度泛函理论（DFT）的UB3LYP（B3LYP）/6-31＋G＊＊方法对双咪唑苯和双三咪唑苯双自由基及其衍生物几何结构进行优化,并结合有限场（FF）方法计......
采用较新的半经验分子轨道方法Austin Model 1(简称AM1方法),辅以Berny梯度优化方法,对单线态氧(~1O_2)与咪唑的1,2-环加成反应,进......
采用较新的半经验分子轨道方法AM1研究了氟、胺取代基对乙烯和甲醛环加成反应的影响．对三个环加成反应（C2H4＋COF2，H2NHC＝CHNH2＋H2CO以及H......
采用密度泛函理论（DFT）方法研究了系列含绿色荧光蛋白发色团双自由基分子光学异构体的几何结构、极化率（αs）和第一超极化率（βtot）. 结......
The mechanism of photocycloaddition reaction between 6-azauracll and acetone was studied by using semiemptrical SCFMO AM......
