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[会议论文] 作者：Cunyuan Zhao,
来源：第十三届全国量子化学会议 年份：2017
The hydrolysis mechanisms of phosphoesters catalyzed by metal-complexes were systematically investigated in our group via theoretical approaches employing D...
[会议论文] 作者：Xiting Zhang,Cunyuan Zhao,
来源：第九届全国物理有机化学学术会议 年份：2011
The intramolecular C-H amination of methyl- and trifluoromethyl- substituted propylsulfamate esters (denoted as SCF3 and SCH3,respectively) catalyzed by tetra-f...
Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc-containing Comple
[会议论文] 作者：Xuepeng Zhang,Cunyuan Zhao,
来源：第十二届全国量子化学会议 年份：2014
(2-hydroxypropyl-4-nitrophenyl phosphate)catalyzed by mononuclear zinc-containing complexes are investigated in the paper via a theoretical approach.The general-base-catalyzed(GBC)mechanism and the sp...
[会议论文] 作者：Zhi-Feng Li,Xianfang Xu,Cunyuan Zhao,
来源：第十一届全国量子化学会议 年份：2011
...
DFT Study on the Mechanistic Insights into the Hydrolysis of BNPP Catalyzed by Mononuclear zinc Comp
[会议论文] 作者：Xiaoyu Zhou,Xuepeng Zhang,Cunyuan Zhao,
来源：中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 年份：2017
Metal-ion-coordinated nucleophiles plays important role in developing artificial metal to cleave DNA.Recent developments of intramolecular nucleophile have...
[会议论文] 作者：Xian-Yan Xu,Huishi Guo,Cunyuan Zhao,
来源：中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 年份：2017
Electric field is an effective route to tune the performance of catalysts.Here,we have probed the change of CO/O2 adsorption,the reaction mechanism of CO oxidation on Mn-doped graphene as a result of...
[会议论文] 作者：Zhi-Feng Li,Xianfang Xu,Cunyuan Zhao,
来源：第十一届全国量子化学会议 年份：2011
...
DFT Study on C-H Amination Reactions Catalyzed by Iron Porphyrin Nitrene Compounds with Different Ni
[会议论文] 作者：Jiahua Zhang,Cheng Hou,Huiying Xu,Cunyuan Zhao,
来源：中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 年份：2017
Metalloporphyrin nitrene compounds have been engineered to catalyze C-H amination reactions.Iron as a cheap metal source and two substituent of nitrogen source(R=-CH3 and-SO3H)had been utilized to stu...
Hydrogenation of Carbon Dioxide Using Half-sandwich Cobalt, Rhodium, and Iridium complexes:DFT study
[会议论文] 作者：Cheng Hou,Guo Wang,Zhihan Zhang,Zhuofeng Ke,Cunyuan Zhao,
来源：第十二届全国量子化学会议 年份：2014
We present a computational insight into the hydrogenation of CO2 catalyzed by a serious of classical catalysts,[Cp*M(6,6-R2-bpy)(OH2)]SO4(M = Co,Rh,Ir,bpy = 2,2-bipyridine,R = OH).Our research has rev...
The Effect of HSAB on Stereoselectivity: Copper and Gold Catalyzed 1,3-Phosphatyloxy and 1,3-Halogen
[会议论文] 作者：Jingxing Jiang,Shidong Zhang,Zihong Luan,Zhuofeng Ke,Cunyuan Zhao,
来源：第十二届全国量子化学会议 年份：2014
The origin of stereodivergence between copper and gold catalyzed cascade 1,3-phosphatyloxy and 1,3-halogen migration from α-halo-propargylic phosphates to 1,3-Dienes is rationalized with density funct...
Binding energies and interaction origins between nonclassical single-electron hydrogen,sodium and li
[期刊论文] 作者：Zhifeng Li,Xiaoping Yang,Nathan J.DeYonker,Xianyan Xu,Zhen Guo,Cunyuan Zhao,,
来源：Chinese Science Bulletin 年份：2014
Nonclassical single electron hydrogen,sodium and lithium bonds(SEHBs,SENaBs and SELiBs)between single electron acceptors X–A(A=H,Na,Li;X=CN,HCC,HO,NC,CF3)and n...
New Design Strategy for Pure Organic Molecules with Efficient and Persistent Room-Temperature Phosph
[会议论文] 作者：Zhiyong Yang,Zhu Mao,Xuepeng Zhang,Cunyuan Zhao,Xiwei Liu,Yi Zhang,Zhenguo Chi,Martin R.Bryce,Jiarui,
来源：2016第二届有机光电材料与器件国际会议 年份：2016
Organic luminescent materials with room-temperature phosphorescence(RTP)have recently gained increasing attention because of their long-lived triplet excitons which make them useful for high-efficienc...
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