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中文摘要：
应用新发展的密度泛函理论方法，包括发展的密度泛函理论计算新基组和能有效计算电子激发性质的交换相关势函数等，继续开展复杂金属原子团簇材料的非线性光学特性的理论计算。系统、深入地研究金属原子团簇材料红外非线性光学效应的本质，通过理论计算来筛选和模拟具有优良红外二阶非线性光学性能的新型金属原子团簇材料。本项目研究对于发展和完善基于第一性原理的密度泛函理论新方法、揭示金属原子团簇非线性光学特性的本质和开发新型功能光电子材料都有重要意义。通过发展和完善自主的计算方法和理论观点，为探索新型光电功能材料提供创新思想源泉和理论基础，有利于提高我国在理论和计算化学和材料科学领域的学术地位。
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期刊论文
Self-assembly of novel supramolecular silver(I) compound based on mixed ligands bipy/TST3- H3TST=2,4
Theoretical investigation of nonlinear optical properties of organized transition metal hybrid azobe
Highly stable diamondoid network coordination polymer [Mn(NCP)(2)](n) with notable NLO, magnetic, an
TDDFT study of the nonlinear optical properties of the rich d-electron molecular system - iridium/rh
Triangle type trinuclear copper complexes with triplet-excitation luminescent property, an ab initio
A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition met
Minimum polarizability principle applied to lowest energy isomers of some gaseous all-metal clusters
Synthesis and structure of a new dinuclear tungsten(I) compound with phenylselenol ligand, [W-2(SePh
Syntheses, structures and luminescence of two copper(I)-dppm complexes, dppm = bis(diphenylphosphino
TDDFT study on electronic absorption spectra and second-order NLO properties of penta-nuclear planar
Theoretical studies on vibrational spectra and nonlinear optical property of L-arginine phosphate mo
Aquabis(1,10-phenanthroline-kappa N-2,N ')[2,4,6-tris(4-sulfonatophenyl amino)-1,3,5-triazin-1-ium-k
Luminescent properties and intermolecular Au center dot center dot center dot Au interactions of tri
The effect of ligands on the first hyperpolarizabilities of rich d electron molecular system: iridiu
Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbony
A polymeric cobalt compound [Co(DCNT)(H2O)](n) with novel topology: Synthesis, structure, luminescen
会议论文
Theoretical Studies on First hyperpolarizability and Optical Excitation of Organotransition Metal Co
Highly Stable Diamondoid-network Coordination Plolymer [Mn(NCP)2]n with Notable NLO, Magnetic and Lu
Nonlinear optical property of rich d electron molecular system-iridium cluster II: the effect of fer
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