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2篇 您的检索式：作者名="Wanzhen Qiao"

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		题名	作者	年代	出处	被引量
	1	[Zn4O] Cluster-Based Metal-Organic Frameworks as Catalysts for Conversion of CO2显示文摘Summary of main observation and conclusion One unique two-dimensional (2D) Zn-MOF {Na[Zz1.5(μ4-O)(L)]}n (1) was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. Four Zn atoms are bridged through μ4-O to form [Zn4O] clusters, which are further linked to form a 2D layer n etwork through shari ng Zn as vertexes. 1 exhibits high thermal stability up to 280 ℃ and keeps stable in comm on solve nts and water solutions with pH ranging from 1 to 13. The catalytic studies reveal that compound 1 exhibits excellent catalytic activity for cycloaddition of CO2 with epoxides into cyclic carb on ates un der mild conditions. Furthermore, 1 dem on strates good gen erality in CO2 coupli ng reactio n with extensive epoxides. Importantly, 1 can be reused for at least five times without significant reduction in catalytic ability.	Wanzhen Qiao Tianqun Song Bin Zhao	2019	Chinese Journal of Chemistry2019，37，5：	15
	2	Analytical derivative techniques for TDDFT excited-state properties:Theory and application显示文摘We review our recent work on the methodology development of the excited-state properties for the molecules in vacuum and liquid solution.The general algorithms of analytical energy derivatives for the specific properties such as the first and second geometrical derivatives and IR/Raman intensities are demonstrated in the framework of the time-dependent density functional theory(TDDFT).The performance of the analytical approaches on the calculation of excited-state energy Hessian has also been shown.It is found that the analytical approaches are superior to the finite-difference method on the computational accuracy and efficiency.The computational cost for a TDDFT excited-state Hessian calculation is only 2–3 times as that for the DFT ground-state Hessian calculation.With the low computational complexity of the developed analytical approaches,it becomes feasible to realize the large-scale numerical calculations on the excited-state vibrational frequencies,vibrational spectroscopies and the electronic-structure parameters which enter the spectrum calculations of electronic absorption and emission,and resonance Raman spectroscopies for medium-to large-sized systems.	CHEN DanPing LIU Jie MA HuiLi ZENG Qiao LIANG WanZhen	2014	Science China Chemistry2014，57，1：	1

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