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浏览/检索结果: 共76条，第1-10条 帮助 限定条件 专题：福建物质结构研究所    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Synthesis, Crystal and Band Structures, and Optical Properties of Mercury Pnictide Halide Hg(19)As(10)Br(18) 期刊论文 Chinese Journal of Structural Chemistry, 2011, 卷号: 30, 期号: 12, 页码: 1827-1832 J. P. Zou; L. Z. Zhang; G. S. Zeng; X. B. Luo; Q. Peng 收藏  |  浏览/下载：513/0  |  提交时间：2012/06/06 band structure  density functional calculations  pnictide halides  semiconductor  solid-state reaction  metal pnictidehalide   Electronic Structures and Optical Properties of CuAlX(2) (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure 期刊论文 Acta Physico-Chimica Sinica, 2011, 卷号: 27, 期号: 12, 页码: 2805-2813 H. G. Zhou; H. Chen; D. Chen; Y. Li; K. N. Ding; X. Huang; Y. F. Zhang 收藏  |  浏览/下载：503/0  |  提交时间：2012/06/06 Density functional theory  Electronic structure  Optical property  Second harmonic generation  Chalcopyrite  total-energy calculations  wave basis-set  solar-cells  spintronics  crystals  exchange  aggase2  solids  zngep2   Syntheses, Crystal Structures, and Optical Properties of Indium Arsenic(III) Oxide Halides: In(2)(As(2)O(5))Cl(2) and In(4)(As(2)O(5))(As(3)O(7))Br(3) 期刊论文 European Journal of Inorganic Chemistry, 2011, 期号: 26, 页码: 4069-4076 X. M. Jiang; Z. N. Xu; Z. Y. Zhao; S. P. Guo; G. C. Guo; J. S. Huang 收藏  |  浏览/下载：28/0  |  提交时间：2012/06/06 Layered compounds  Indium  Arsenic  Halides  Optical properties  total-energy calculations  magnetic-properties  ground-state  electron-gas  br  cl  chemistry  tellurite  finnemanite  compound   Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 期刊论文 Journal of Cluster Science, 2011, 卷号: 22, 期号: 3, 页码: 365-380 Q. H. Li; K. C. Wu; R. J. Sa; Y. Q. Wei 收藏  |  浏览/下载：81/0  |  提交时间：2012/06/06 Density functional calculations  Charge transfer  Metal-metal  interactions  Nonlinear optics  correct asymptotic-behavior  order regular approximation  density-functional theory  quadratic hyperpolarizability  correlation  energies  crystal-structure  screening model  nlo properties  electron-gas  complexes   First Hyperpolarizability Evolutions of Some Extended Sesquifulvalene Compounds 期刊论文 Chinese Journal of Chemistry, 2011, 卷号: 29, 期号: 7, 页码: 1366-1372 C. Y. Mang; C. P. Liu; Z. Y. Yang; L. Peng; K. C. Wu 收藏  |  浏览/下载：23/0  |  提交时间：2012/06/06 sesquifulvalene  sandwich complexes  nonlinear optics  hyperpolarizability  density functional calculations  nonlinear-optical-properties  2nd-harmonic generation  complexes  density  derivatives   Syntheses and Characterization of New Mid-Infrared Transparency Compounds: Centric Ba(2)BiGaS(5) and Acentric Ba(2)BilnS(5) 期刊论文 Inorganic Chemistry, 2011, 卷号: 50, 期号: 12, 页码: 5679-5686 L. Geng; W. D. Cheng; C. S. Lin; W. L. Zhang; H. Zhang; Z. Z. He 收藏  |  浏览/下载：30/0  |  提交时间：2012/06/06 nonlinear-optical applications  total-energy calculations  potassium  titanyl phosphate  bond-valence parameters  d(0) transition-metals  wave  basis-set  single-crystals  2nd-harmonic generation  lone-pairs  damage   Spectroscopic, Electrochemical, and DFT Studies of Oxo-Centered Triruthenium Cluster Complexes with a Bis(tridentate) Triazine Ligand 期刊论文 European Journal of Inorganic Chemistry, 2011, 期号: 14, 页码: 2306-2316 F. R. Dai; Y. H. Wu; L. Y. Zhang; B. Li; L. X. Shi; Z. N. Chen 收藏  |  浏览/下载：18/0  |  提交时间：2012/06/06 Ruthenium  Cluster compounds  N ligands  Redox chemistry  Density  functional calculations  density-functional thermochemistry  trinuclear ruthenium complex  polarizable continuum model  effective core potentials  mixed-valence  chemistry  redox behavior  electronic communication  molecular  calculations  reversible multistep  excitation-energies   Theoretical Study on the Geometry and Electronic Structure of W(3)O(10) Clusters Supported on the TiO(2)(110) Surface 期刊论文 Acta Chimica Sinica, 2011, 卷号: 69, 期号: 8, 页码: 905-911 J. Zhu; H. Jin; Y. Li; X. Huang; Y. F. Zhang 收藏  |  浏览/下载：28/0  |  提交时间：2012/06/06 tri-tungsten oxide clusters  TiO(2) surface  deposition  density  functional theory  total-energy calculations  tiox/mo(112) thin-films  wave basis-set  (wo3)(3) clusters  titanium-dioxide  oxide  nanostructures  catalysts  wox/tio2  model   Stoichiometric and Oxygen-Rich M(2)O(n)(-), and M(2)O(n) (M = Nb, To; n=5-7) Clusters: Molecular Models for Oxygen Radicals, Diradicals, and Superoxides 期刊论文 Journal of the American Chemical Society, 2011, 卷号: 133, 期号: 9, 页码: 3085-3094 H. J. Zhai; X. H. Zhang; W. J. Chen; X. Huang; L. S. Wang 收藏  |  浏览/下载：29/0  |  提交时间：2012/06/06 transition-metal oxide  catalytic-oxidation reactions  anion  photoelectron-spectroscopy  density-functional calculations  electronic-structure  gas-phase  thin-films  ab-initio  structural-properties  optical-properties   Inorganic Supramolecular Compounds with 3-D Chiral Frameworks Show Potential as Both Mid-IR Second-Order Nonlinear Optical and Piezoelectric Materials 期刊论文 Journal of the American Chemical Society, 2011, 卷号: 133, 期号: 10, 页码: 3410-3418 X. M. Jiang; M. J. Zhang; H. Y. Zeng; G. C. Guo; J. S. Huang 收藏  |  浏览/下载：21/0  |  提交时间：2012/06/06 functional perturbation-theory  strong 2nd-harmonic generation  total-energy calculations  ab-initio calculation  crystal-structure  electronic-structure  alpha-quartz  linear-response  ground-state  zintl  phases