基于高阶密度泛函方法研究联吡啶类有机金属配合物的电子结构及非共价相互作用

11404268
2014
A2104.团簇物理
王辉
青年科学基金项目
副教授
西南交通大学
25万元
电子结构;无归相近似方法;非共价相互作用;高阶密度泛函理论;联吡啶类有机金属配合物
2015-01-01到2017-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 氨基甲酸乙酯吸附在Ag_(20)团簇上的拉曼散射增强机理研究 会议论文 杜俊梅;王红艳
2 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 嘉明珍;王红艳;陈元正;马存良;王辉
3 Surface-enhanced Raman scattering of Ethyl carbamate adsorbed on Ag20 cluster: Enhancement mechanism 期刊论文 Junmei Du;Hongyan Wang;Hui Wang;Yuanzheng Chen;Chunsheng Guo;Liyong Gan;Muying Du
4 Trinuclear iron carbonyl complexes of thenon-benzenoid tricyclic hydrocarbon aceheptylene: Relationship to heptalenemetal complexes 期刊论文 Hui Wang;Hongyan Wang;Mingzhen Jia;R.Bruce King
5 Exploring high-pressure FeB2: Structural and electronic properties predictions 期刊论文 Harran Ismail;Wang Hongyan;Chen Yuanzheng;Jia Mingzhen;Wu Nannan
6 Na~+替位掺杂对Li_2MnSiO_4的电子结构以及Li~+迁移过程的影响 期刊论文 嘉明珍;王红艳;陈元正;马存良
7 Binuclear cyclooctatetraene-iron carbonyl complexes: examples of fluxionality and valence tautomerism 期刊论文 Wang Hongyan;Sun Songsong;Wang Hui;King R. Bruce
8 Prediction and characterization of the marcasite phase of iron pernitride under high pressure 期刊论文 Zhongyu Wang;Yucai Li;Hengtao Li;Ismail Harran;Mingzhen Jia;Hui Wang;Yuanzheng Chen;Hongyan Wang;Nannan Wu
9 Electrochemical properties and lithium ion diffusion in Li4FeSbO6 studied by first principle 期刊论文 Mingzhen Jia;Hongyan Wang;Hui Wang;Yuanzheng Chen;Chunsheng Guo;Liyong Gan
10 Ab initio calculations, structure, NBO and NCI analyses of X-H...π interactions 期刊论文 Qiyang Wu;He Su;Hongyan Wang;Hui Wang
11 The hapticity of the acenaphthylene ligand in its mononuclear, binuclear, and trinuclear iron carbonyl complexes 期刊论文 Wang Hui;Wu Qiyang;Wang Hongyan;King R. Bruce
12 Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions 期刊论文 Hongyan Wang;Yudong Qiu;Gábor Czakó;Henry F. Schaefer III
13 Iron disulfide compound: a promising thermoelectric material 期刊论文 Ismail Harran;Yucai Li;Hongyan Wang;Yuanzheng Chen;Yuxiang Ni
14 Bis(azulene) "Submarine" Metal Dimer Sandwich Compounds (C10H8)(2)M-2 (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. III
15 Pathways for the OH + Br-2 -> HOBr plus Br and HOBr plus Br -> HBr plus BrO Reactions 期刊论文 Wang Hongyan;Qiu Yudong;Schaefer Henry F. III
16 An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation–π interactions 期刊论文 He Su;Qiyang Wu;Hongyan Wang;Hui Wang
17 Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects 期刊论文 Mingzhen Jia;Hongyan Wang;Zhandong Sun;Yuanzheng Chen;Chunsheng Guo;Liyong Gan
18 First-principles study of mechanical and thermodynamic properties of Ti-Ga intermetallic compounds 期刊论文 Li Hengtao;Chen Yuanzheng;Wang Hongyan;Wang Hui;Li Yucai;Harran Ismail;Li Yong;Guo Chunsheng
19 High-pressure induced phase transition of FeS2: Electronic, mechanical and thermoelectric properties 期刊论文 Harran Ismail;Chen Yuanzheng;Wang Hongyan;Li Hengtao;Li Yucai;Tao Li
20 Plasmon Hybridization of the Concentric Aluminum Ring/Disk Nanocavities 期刊论文 Song-song Sun;Hongyan Wang;Hui Wang
21 Bis(azulene) "Submarine" Metal Dimer Sandwich Compounds (C10H8)(2)M-2 (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. III
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