【11174237】外场作用下分子-金属纳米粒子复合体系的QM/ED组合计算方法及其应用国家自然基金项目

外场作用下分子-金属纳米粒子复合体系的QM/ED组合计算方法及其应用

项目批准号： 11174237

批准年份： 2011

学科分类： A2102.原子分子与光子相互作用

项目负责人：王红艳

资助类别：面上项目

负责人职称：教授

依托单位：西南交通大学

资助金额： 60万元

关键词： QM/ED组合方法;吸收光谱;分子-金属纳米粒子复合体系;表面增强拉曼散射效应;表面等离子体共振

起止时间： 2012-01-01到2015-12-31

中英文摘要
结题摘要
结题报告
项目成果
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序号	标题	类型	作者
1	黄曲霉素B_1在银团簇表面吸附的表面增强拉曼光谱	期刊论文	高思敏\|王红艳\|林月霞\|李汝虎\|
2	Molecular orbital interpretation of the metal-metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium	期刊论文	Wang, Hongyan\|Xie, Yaoming\|King, R. Bruce\|Schaefer, Henry F., III\|
3	The flexibility of the cycloheptatrienyl ring in cycloheptatrienylvanadium carbonyl derivatives	期刊论文	Wang, Hongyan\|Gao, Simin\|Die, Dong\|King, R. Bruce\|
4	The surface-enhanced Raman spectra of aflatoxins: spectral analysis, density functional theory calculation, detection and differentiation	期刊论文	Wang, Jia-Sheng\|Wang, Hongyan\|Huang, Yao-Wen\|Zhao, Yiping\|
5	Surface-enhanced Raman scattering of uracil and uracil dimer on silver by density functional method	期刊论文	Gao, Simin\|Wang, Hongyan\|Zhang, Baomei\|Lin, Yuexia\|
6	密度泛函理论(DFT)研究黄曲霉素B1吸附在银纳米粒子上的表面增强拉曼散射	会议论文	高思敏\|王红艳\|张宝梅\|林月霞\|
7	黄曲霉素B_2分子吸附在银团簇的表面增强拉曼散射机理	期刊论文	王红艳\|林月霞\|吴颖曦\|胡军\|
8	内嵌圆饼空心方形银纳米结构的光学性质	期刊论文	孙松松\|王红艳\|
9	Al,Fe,Mg掺杂Li_2MnSiO_4的电子结构和电化学性能的第一性原理研究	期刊论文	王红艳\|陈元正\|马存良\|王辉\|
10	Fluorocarbon sandwich compounds: Bis(octafluorocyclooctatetraene) derivatives of the first row transition metals	期刊论文	Wang, Hongyan\|Li, Ruhu\|King, R. Bruce\|
11	Resonance mode of an equilateral triangle with triangle notch	期刊论文	Zhang Zhi-Dong\|Gao Si-Min\|Wang Hui\|Wang Hong-Yan\|
12	The effect of the metal cylinder in the slot on the transmission properties of the metal-insulator-metal waveguide	期刊论文	Zhang, Zhidong\|Zhang, Zhongyue\|Wang, Hongyan\|
13	三角缺口正三角形纳米结构的共振模式	期刊论文	张志东\|高思敏\|王辉\|王红艳\|
14	Effects of size and electric field coupling on the surface plasmon properties of gold nanoring dimer structures	期刊论文	Wang Hong-Yan\|Wang Hui\|Zhang Zhi-Dong\|Zhang Zhong-Yue\|
15	Superfocusing effect in the chain of silver nanorods	期刊论文	Zhang, Zhidong\|Zhang, Zhongyue\|Wang, Hongyan\|
16	染料分子固定基团-CN,-NH_2,-OH,-COOH,-SH在ZnO(10(1\|ˉ) 0)表面吸附	期刊论文	王红艳\|刘其军\|谌晓洪\|黄整\|
17	As_2H、AsH和As_2分子的结构与势能函数	期刊论文	孙中华\|王红艳\|
18	The BinuclearCyclooctatetraene Sandwich Compounds (C8H8)2M2 of the First Row Transition Metals: Analogues of the PerpendicularDimetallocenes	期刊论文	Hongyan Wang, Hui Wang and R. Bruce King\|
19	Surface-Enhanced Raman Spectra of Aflatoxin B-1 Adsorbed on Silver Clusters	期刊论文	Gao Si-Min\|Wang Hong-Yan\|Lin Yue-Xia\|Li Ru-Hu\|
20	Investigation ofthe Exchange Reaction H + H′S → HS + H′ on the 1A′ State PotentialEnergy Surface	期刊论文	Ji, Lin-Bo\|Xie, Ting-Xian\|Wang, Hong-Yan\|
21	Optical properties of gold nanoring structures	期刊论文	Sun Zhong-Hua\|Wang Hong-Yan\|Zhang Zhi-Dong\|Zhang Zhong-Yue\|
22	Bis(azulene) "submarine" metal dimer sandwich compounds (C10 H8 )2 M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations.	期刊论文	Wang, Hongyan\|Wang, Hui\|King, R Bruce\|Schaefer, Henry F 3rd\|
23	Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg	期刊论文	Wang, Hongyan\|Schaefer, Henry F., III\|Ananth, Nandini\|Hoffmann, Roald\|
24	Pathways for the OH + Cl2 --> HOCl + Cl and HOCl + Cl --> HCl + ClO Reactions.	期刊论文	Wang, Hongyan\|Qiu, Yudong\|Czako, Gabor\|Schaefer, Henry F 3rd\|
25	Hydrogen-bonded proton transfer in the hydrated adenine-thymine anion	期刊论文	Wang, Hongyan\|Lin, Yuexia\|Gao, Simin\|Zhang, Feng\|
26	金纳米环双体尺寸和耦合效应对表面等离子体共振特性的影响	期刊论文	王红艳\|王辉\|张志东\|张中月\|
27	Trinuclear iron carbonyl complexes of the non-benzenoid tricyclic hydrocarbon aceheptylene: Relationship to heptalene metal complexes	期刊论文	Hui Wang\|Hongyan Wang\|Mingzhen Jia\|R. Bruce King\|
28	A monotonic increase of formal metal-metal bond orders from one to five upon loss of carbonyl groups from binuclear benzene chromium carbonyls	期刊论文	Wang, Hui\|Wang, Hongyan\|Sun, Zhong-Hua\|King, R. Bruce\|
29	The hapticity of octafluorocyclooctatetraene in its first-row mononuclear transition metal carbonyl complexes: effect of perfluorination	期刊论文	Wang, Hui\|Wang, Hongyan\|Die, Dong\|King, R. Bruce\|
30	Numerical investigation of the enhanced unidirectional surface plasmon polaritons generator	期刊论文	Zhang Zhi-Dong\|Wang Hong-Yan\|Zhang Zhong-Yue\|Wang Hui\|
31	Surface-enhanced Raman Scattering of Aflatoxin B-1 on Silver by DFT Method	期刊论文	Gao, Si-min\|Wang, Hong-yan\|Lin, Yue-xia\|
32	环丁烷型胸腺嘧啶二聚体的表面增强拉曼散射	会议论文	张宝梅\|王红艳\|高思敏\|
33	Hydrogen-Bonded Double-Proton Transfer in Five Guanine-Cytosine Base Pairs after Hydrogen Atom Addition	期刊论文	Wang, Hongyan\|Gao, Simin\|Li, Ruhu\|Schaefer, Henry F., III\|
34	Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA	期刊论文	Wang, Hongyan\|Wu, Yingxi\|Gao, Simin\|Schaefer, Henry F., III\|
35	Transmission properties of the one-end-sealed metal-insulator-metal waveguide	期刊论文	Wang, Hongyan\|Zhao, Yanan\|Lu, Dong\|Zhang, Zhongyue\|
36	Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA	期刊论文	Wang Hong-Yan\|Gao Si-Min\|Wu Ying-Xi\|Li Ru-Hu\|
37	Analogues of the Lavallo-Grubbs Compound Fe(3)(C(8)H(8))(3): Equilateral, Isosceles, and Scalene Metal Triangles in Trinuclear Cyclooctatetraene Complexes M(3)(C(8)H(8))(3) of the First Row Transition Metals (M = Ti, V, Cr, Mn, Fe, Co, and Ni)	期刊论文	Sun, Zhonghua\|Xie, Yaoming\|King, R. Bruce\|Schaefer, Henry F., III\|
38	Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs	期刊论文	Wu Ying-Xi\|Wang Hong-Yan\|Lin Yue-Xia\|
39	Hydrogen-Atom Addition to Adenine-Thymine Base Pair: Structural Perturbation and Electronic Properties	期刊论文	Wang, Hongyan\|Zhang, Feng\|Gao, Simin\|Wu, Yingxi\|
40	Fano Resonance in a Gear-Shaped Nanocavity of the Metal-Insulator-Metal Waveguide	期刊论文	Zhang, Z. -D.\|Wang, H. -Y.\|Zhang, Z. -Y.\|

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