QQ客服 官方微博 反馈留言

浏览/检索结果: 共15条，第1-10条 帮助 限定条件 发表日期：2008    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 A periodic density functional theory study on the effects of halides encapsulated in SiC nanotubes 期刊论文 Journal of Chemical Physics, 2008, 卷号: 129, 期号: 17 S. P. Huang; W. D. Cheng; J. M. Hu; Z. Xie; H. Hu and H. Zhang 收藏  |  浏览/下载：12/0  |  提交时间：2013/01/22 density functional theory  energy gap  intercalation compounds  nanotubes  potassium compounds  silicon compounds  silver compounds  walled carbon nanotubes  silicon-carbide nanotubes  boron-nitride  nanotubes  optical-properties  bn nanotubes  electronic-structure  metal  nanowires  crystals  1st-principles  nanorods   Electrophilic Reaction Mechanism for Alkyl Monolayer Formation Initiated at Isolated Dangling Bonds of the H-GaN (0001) Surface: A Periodic Density Functional Theory Study 期刊论文 Journal of Physical Chemistry C, 2008, 卷号: 112, 期号: 43, 页码: 16932-16937 C. L. Hu; J. Q. Li; Y. Chen and W. F. Wang 收藏  |  浏览/下载：6/0  |  提交时间：2013/01/22 gan(0001) surface  adsorption  silicon  molecules  model  chemisorption   Density functional theory study on electronic structure of N-doped ln(2)O(3) 期刊论文 Journal of Molecular Structure-Theochem, 2008, 卷号: 866, 期号: 1-3, 页码: 75-78 S. B. Liu; J. Q. Li; Y. F. Zhang; X. L. Xu and Z. H. Chen 收藏  |  浏览/下载：20/0  |  提交时间：2013/01/22 Spin-unrestricted  Density functional theory calculations  Formation  energies  Electronic structure  Density of states  codoped tio2 photocatalysts  molecular wave functions  corundum-type  in2o3  population analysis  optical-properties  thin-film  water  oxide  transition  powders   On the Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster 期刊论文 Journal of Physical Chemistry A, 2008, 卷号: 112, 期号: 43, 页码: 10962-10967 B. Wang; H. J. Zhai; X. Huang and L. S. Wang 收藏  |  浏览/下载：12/0  |  提交时间：2013/01/22 density-functional theory  d-orbital aromaticity  transition-metal  clusters  ab-initio calculations  photoelectron-spectroscopy  oxide  clusters  quintuple bond  ionization-potentials  carbide clusters  boron  clusters   First-principles calculations of ethanethiol adsorption and decomposition on GaN (0001) surface 期刊论文 Applied Surface Science, 2008, 卷号: 254, 期号: 20, 页码: 6514-6520 C. L. Hu; Y. Chen; J. Q. Li and Y. F. Zhang 收藏  |  浏览/下载：16/0  |  提交时间：2013/01/22 GaN (0001) surface  ethanethiol  DFT  adsorption  packing structure  thermal decomposition  self-assembled monolayers  bare semiconductor surfaces  density-functional theory  au(111)  molecules  chemisorption  interface  sulfur  energy   SIZE EFFECT OF ENCASED ATOM ON ABSORPTION AND NONLINEAR OPTICAL PROPERTIES OF EMBEDDED METALLOFULLERENES M@C-82 (M = Sc, Y, La) 期刊论文 Journal of Theoretical & Computational Chemistry, 2008, 卷号: 7, 期号: 4, 页码: 737-749 H. Hu; W. D. Cheng; S. P. Huang; Z. Xie and H. Zhang 收藏  |  浏览/下载：11/0  |  提交时间：2013/01/22 Metallofullerenes  density functional theory  third-order  polarizabilities  non-linear optic  two-photon absorption  endohedral metallofullerenes  excitation-energies  diffraction  sc-at-c-82  molecules  states   Direct metal-metal interaction contributions to quadratic hyperpolarizability: A study on dirhenium complexes 期刊论文 Journal of Physical Chemistry A, 2008, 卷号: 112, 期号: 22, 页码: 4965-4972 Q. H. Li; R. J. Sa; Y. Q. Wei and K. C. Wu 收藏  |  浏览/下载：19/0  |  提交时间：2013/01/22 nonlinear-optical-properties  correct asymptotic-behavior  order regular  approximation  density-functional theory  electron-acceptor groups  mixed-valence complexes  fe-ii complexes  transition-metal  sesquifulvalene complexes  1st hyperpolarizabilities   Theoretical investigations of nonlinear optical properties of the organic and organometallic phenylacetylene dendrimers 期刊论文 Acta Chimica Sinica, 2008, 卷号: 66, 期号: 7, 页码: 729-737 C. P. Liu; P. Liu and K. C. Wu 收藏  |  浏览/下载：12/0  |  提交时间：2013/01/22 density functional theory  organic phenylacetylene dendrimer  organometallic phenylacetylene dendrimer  excited-state property  nonlinear optical property  correct asymptotic-behavior  density-functional theory  antenna  supermolecules  2-photon absorption  ir-spectra  complexes  energy  2nd-order  hyperpolarizability  approximation   Theoretical investigations of nonlinear optical properties of transition metal cluster anionsa 期刊论文 Chinese Journal of Structural Chemistry, 2008, 卷号: 27, 期号: 8, 页码: 955-966 C. P. Liu; R. J. Sa; C. Y. Mang; Q. H. Li; F. J. Li and K. C. Wu 收藏  |  浏览/下载：12/0  |  提交时间：2013/01/22 transition metal cluster anions  density functional theory  electronic  excitation spectra  hyperpolarizability  element substituting effect  solvent effect  molecular polarizabilities  limiting properties  crystal-structures  complexes  density  hyperpolarizabilities  1st-row  planar  alpha  donor   Chiral recognitions of organic small molecules by cobalt(III)-porphyrin 期刊论文 Acta Chimica Sinica, 2008, 卷号: 66, 期号: 2, 页码: 195-199 C. Y. Mang; X. Zhao; C. P. Liu and K. C. Wu 收藏  |  浏览/下载：9/0  |  提交时间：2013/01/22 molecular recognition  chiral discrimination  porphyrin  electronic  circular dichroism  density functional theory  optical-activity  complexes  chiroporphyrin  rh(iii)  co(iii)  origin