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[会议论文] 作者：Sun Meiyan,Zhang Xueying,
来源：第十二届全国物理有机化学学术会议 年份：2017
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[会议论文] 作者：Shuyan Song,Hongjie Zhang,
来源：2017年中西部地区无机化学化工学术研讨会 年份：2017
Encapsulation of small noble metal nanoparticles has received attention owing to the resulting highly increased stability and high catalytic activity and se...
[会议论文] 作者：Zeyun Zhang,Xuefei Xu,
来源：第十三届全国量子化学会议 年份：2017
The selective adsorption C2H6 from C2H6/C2H4 mixtures can be achieved by the zeolitic imidazolate framework ZIF-7,which is a well-known flexible microporous...
Achieving Enhancive Phosphorescence through Aggregation-Induced Intersystem Crossing:A Theoretical S
[会议论文] 作者：Jinxiao Zhang,Jun Jiang,
来源：第十三届全国量子化学会议 年份：2017
Pure organic phosphorescent molecules are promising compounds for application of phosphorescence because of their low costs and low toxicity....
[会议论文] 作者：Ping Li,Houyu Zhang,
来源：第十三届全国量子化学会议 年份：2017
A class of D-π-A type sensitizers with rigid π-bridges used in dye sensitized solar cells has been investigated by means of quantum chemical calculations....
Blue phosphorescent platinum(Ⅱ)complexes with phenylene-bridged pincer ligands:a theoretical insight
[会议论文] 作者：Chongping Song,Houyu Zhang,
来源：第十三届全国量子化学会议 年份：2017
The electronic structures and photophysical properties of a series of blue phosphorescent heteroleptic platinum complexes with phenylene-bridged pincer liga...
[会议论文] 作者：Hui G.Zhang,Xin Zhang,
来源：第十三届全国量子化学会议 年份：2017
The specific recognition of trans-[PtCl2(NH3)(thiazole)(trans-PtTz)DNA with cellular proteins is of great interest for better understanding of the pharmaceu...
[会议论文] 作者：Qi Zhang,Li Dang,
来源：第十三届全国量子化学会议 年份：2017
In recent years,a concept of so-called "frustrated Lewis pairs"(FLPs)have undergone remarkable development,especially in hydrogen(H2)and CO2 activation.[1][...
[会议论文] 作者：Bo-Dou Zhang,Yan-Mei Li,
来源：第二届糖合成化学青年学术研讨会 年份：2017
The tumor-associated mucin MUC1 is a membrane glycoprotein expressed on almost all types of epithelial tumor tissues.We conjugated synthetic MUC1 glycopepti...
[会议论文] 作者：Liang zhang,Bin Jiang,
来源：第十三届全国量子化学会议 年份：2017
The second(B)photoabsorption band of H2O in the vacuum ultraviolet(VUV)region emerges from 140 nm with a number of nearly equidistant osci llation structure...
[会议论文] 作者：Zhang Yaolong,Bin Jiang,
来源：第十三届全国量子化学会议 年份：2017
Artificial neural networks(ANNs)have been widely used to fit the potential energy surface.Levenberg-Maquard(LM)algorithm is a powerful neural network traini...
Transition from quantum to classical description:a theoretical study on Aluminum tetrahedral cluster
[会议论文] 作者：Pengcheng Zhang,WanZhen Liang,
来源：第十三届全国量子化学会议 年份：2017
We have investigated the aluminum clusters with both quantum real time TDDFT and classical FDTD method.The absorption spectra of the optimized aluminum clus...
Activation of C-H bond in propane by Pd(Ⅱ)-catalysts bearing ligands with charge-shift bonding chara
[会议论文] 作者：Dongxia Ma,Congjie Zhang,
来源：第十三届全国量子化学会议 年份：2017
Using density functional theory(DFT),we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of(bis-2BB)PdBr2 comp...
The theoretical investigation of the interaction of unsaturated Lewis acids adduct of two kinds of L
[会议论文] 作者：Fan Fan,Congjie Zhang,
来源：第十三届全国量子化学会议 年份：2017
According to the classic concept of Gilbert Lewis,one can define a Lewis base that takes advantage of a doubly occupied orbital for a chemical reaction,whil...
[会议论文] 作者：Jie Zhang,Yuxiang Bu,
来源：第十三届全国量子化学会议 年份：2017
The solvation of excess electrons(EE)in bulk liquid medium shows unusual properties and has been widely studied.Investigations involving the solvation dynam...
Mechanistic Insights on DBU Catalyzed β-Amination of NBS to Chalcone Driving by Water:Multiple Roles
[会议论文] 作者：Haiyan Yuan,Jingping Zhang,
来源：第十三届全国量子化学会议 年份：2017
DFT calculations were conducted to pursue deeper understandings on the mechanism and the explicit role of trace water in the DBU-catalyzed β-amination of N...
Odd-Even Effects of Oligothiophene-based Small Molecules on the Photovoltaic Performance:A Theoretic
[会议论文] 作者：Yahui Cui,Houyu Zhang,
来源：第十三届全国量子化学会议 年份：2017
A class of A-D-A type oligothiophene-based small-molecule donor materials used in heterojunction solar cell has been investigated to reveal the odd-even beh...
[会议论文] 作者：Chun Zhang,Ai-Min Ren,
来源：第十三届全国量子化学会议 年份：2017
Cytochrome P450 1A(CYP1A)is one of the most significant phase I drug-metabolizing enzymes in humans,which plays an important role on the metabolic activatio...
Radical Mechanism of Isocyanide-Alkyne Cycloaddition by Multicatalysis of Ag2CO3,Solvent,and Substra
[会议论文] 作者：Pin Xiao,Jingping Zhang,
来源：第十三届全国量子化学会议 年份：2017
A combined DFT and experimental study was performed to reveal the mechanism of isocyanide-alkyne cycloaddition.Our results indicate that the mechanism of th...
[会议论文] 作者：Bo Zhang,Huisheng Peng,
来源：第二届中国(国际)能源材料化学研讨会 年份：2017
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