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中文摘要：
近年来,多酸衍生化获得具有多样结构和良好电子性质的无机-有机杂化多酸衍生物是多酸化学的一个研究热点,有机衍生化后的杂化体系兼具无机材料和有机材料的优势,在非线性光学、敏化太阳能电池等领域有较好的应用前景.概述了Lindqvist型多酸衍生物近期的理论研究工作进展.
英文摘要：
In recent years,new multifunctional hybrid materials generated from polyoxometalates（ POMs） has become a hotspot,in the chemistry of organically derivative POMs because of their potential applications in the area of nonlinear optical,dye-sensitized solar cells,et al. Such materials not only combine the advantages of organic materials but also contribute to explore the possible synergistic effects. This paper provides a brief overview of recent progress in the density functional theory（ DFT） study on Lindqvist-type of POMs derivatives.
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TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of
Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4O19CH3
The structure-property relationship of chiral 1,1 '-binaphthyl-based polyoxometalates: TDDFT studies
Theoretical investigation of structural and electronic propertyies of [PW12O40](3-) on graphene laye
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Theoretical investigation of second-order nonlinear optical response by linking hexamolybdate with g
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Density Functional Theory Studies on the Second-order Nonlinear Optical Properties of [V12O32](4-) a
A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption S
DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxom
Theoretical design of organoimido-substituted hexamolybdates with different electron donors for dye-
Theoretical exploration to second-order nonlinear optical properties of new hybrid complexes via coo
DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [Cp*nMo6O19-n]((2
Density Functional Theory Studies on the Electronic Properties of Dilacunary gamma-Keggin Polyoxomet
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