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浏览/检索结果: 共67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：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 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   Crystal structures and optical properties of 1-D iodoplumbates templated by in situ synthesized p-phenylenediamine derivatives 期刊论文 Inorganic Chemistry Communications, 2011, 卷号: 14, 期号: 12, 页码: 1957-1961 G. E. Wang; M. S. Wang; X. M. Jiang; Z. F. Liu; R. G. Lin; L. Z. Cai; G. C. Guo; J. S. Huang 收藏  |  浏览/下载：21/0  |  提交时间：2012/06/06 Inorganic-organic hybrid  Interlinkage modes  Iodoplumbates  Photoluminescence  Semiconducting  organic-inorganic perovskites  density-functional theory  reduced  band-gap  hybrid materials  cations  chains  alkylation  complexes  hydrogen  iodide   PH-Controlled Construction of Cu(I) Coordination Polymers: In Situ Transformation of Ligand, Network Topologies, and Luminescence and UV-vis-NIR Absorption Properties 期刊论文 Inorganic Chemistry, 2011, 卷号: 50, 期号: 22, 页码: 11403-11411 Z. L. Fang; J. G. He; Q. S. Zhang; Q. K. Zhang; X. Y. Wu; R. M. Yu; C. Z. Lu 收藏  |  浏览/下载：43/0  |  提交时间：2012/06/06 density-functional theory  generalized gradient approximation  emitting  electrochemical-cells  metal-organic framework  crystal-structures  hydrothermal synthesis  copper(i) complexes  physical-properties  magnetic-properties  optical-properties   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   Size and hydrogen saturation effects on third-order polarizabilities of Si clusters 期刊论文 Chemical Physics Letters, 2011, 卷号: 509, 期号: 4-6, 页码: 124-128 C. S. Lin; W. D. Cheng; J. Y. Wang; R. Q. Zhang 收藏  |  浏览/下载：24/0  |  提交时间：2012/06/06 nonlinear-optical response  density-functional theory  porous silicon  quantum confinement  nanocrystals  photoluminescence  approximation  luminescence  excitations  states   Density functional study on chirospectra of bruguierols 期刊论文 Acta Physica Sinica, 2011, 卷号: 60, 期号: 4 C. Y. Mang; G. Z. Gou; C. P. Liu; K. C. Wu 收藏  |  浏览/下载：27/0  |  提交时间：2012/06/06 bruguierol  optical activity  density functional theory  circular  dichroism  vibrational circular-dichroism  molecular-orbital methods  gaussian-type  basis  absolute-configuration  organic-molecules  efficient  implementation  excitation-energies  basis sets  approximation  continuum   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   One novel complex obtained through copper-mediated conversion of 2,5-bis(3-pyridyl)-1,3,4-oxadiazole: structure, in situ formation of ligand, and luminescence properties 期刊论文 Crystengcomm, 2011, 卷号: 13, 期号: 20, 页码: 6243-6250 Z. L. Fang; J. G. He; R. M. Yu; X. Y. Wu; C. Z. Lu 收藏  |  浏览/下载：17/0  |  提交时间：2012/06/06 metal-organic frameworks  density-functional theory  coordination  polymers  crystal-structures  magnetic-properties  sorption properties  hydrothermal conditions  cu(ii) complexes  gas sorption  separation   Luminescent square-planar platinum(II) complexes with tridentate 3-bis(2-pyridylimino) isoindoline and monodentate N-heterocyclic ligands 期刊论文 Dalton Transactions, 2011, 卷号: 40, 期号: 26, 页码: 6929-6938 H. M. Wen; Y. H. Wu; L. J. Xu; L. Y. Zhang; C. N. Chen; Z. N. Chen 收藏  |  浏览/下载：19/0  |  提交时间：2012/06/06 closed-shell attraction  density-functional theory  effective core  potentials  g-quadruplex dna  terpyridyl complexes  electronic  spectroscopy  molecular calculations  excitation-energies  aryldiamine  ligand  charge-transfer   An iridium(III) complex of oximated 2,2 '-bipyridine as a sensitive phosphorescent sensor for hypochlorite 期刊论文 Analyst, 2011, 卷号: 136, 期号: 11, 页码: 2277-2282 N. Zhao; Y. H. Wu; R. M. Wang; L. X. Shi; Z. N. Chen 收藏  |  浏览/下载：24/0  |  提交时间：2012/06/06 density-functional theory  platinum(ii) terpyridyl complexes  effective  core potentials  fluorescent-probe  electrochemical properties  polypyridine complexes  molecular calculations  signaling mechanism  excitation-energies  luminescent