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浏览/检索结果: 共18条，第1-10条 帮助 限定条件 发表日期：2006    专题：北京大学    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 Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite 期刊论文 journal of physics condensed matter, 2006 Wu, X; Qin, S; Wu, ZY 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/16 AB-INITIO  GDFEO3-TYPE PEROVSKITES  D&apos  MGSIO3  CATIO3  STATE  TEMPERATURES  DIFFRACTION  BEHAVIOR  EQUATION  &apos  -LAYER   First-principles study of structural stabilities, and electronic and optical properties of CaF2 under high pressure 期刊论文 physical review b, 2006 Wu, X; Qin, S; Wu, ZY 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 INDUCED PHASE-TRANSITION  X-RAY-DIFFRACTION  ELASTIC-CONSTANTS  CALCIUM-FLUORIDE  AX(2) COMPOUNDS  CRYSTALS  BAF2  CRYSTALLOGRAPHY  TRANSFORMATION  SIMULATIONS   A hole-transporting material with controllable morphology containing binaphthyl and triphenylamine chromophores 期刊论文 先进功能材料, 2006 He, Qingguo; Lin, Hongzhen; Weng, Yufeng; Zhang, Bin; Wang, Zheming; Lei, Gangtie; Wang, Liduo; Qiu, Yong; Bai, Fenglian 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 AMORPHOUS MOLECULAR MATERIALS  CHOLESTERIC LIQUID-CRYSTAL  DENSITY-FUNCTIONAL THEORY  LIGHT-EMITTING-DIODES  SET MODEL CHEMISTRY  EXCITATION-ENERGIES  DERIVATIVES  FLUORESCENCE  RECOGNITION  POLYMER   Effect of M(CO)(3) (M = Cr, Mn+) on aromatic C-ClBDE in (eta(6)-ArCl)M(CO)(3) complexes 期刊论文 journal of organic chemistry, 2006 Lin, HC; Chen, Q; Cao, LD; Yang, L; Wu, YD; Li, CZ 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 TRICARBONYL CHROMIUM COMPLEXES  PD-CATALYZED CARBOCYCLIZATION  SAMARIUM(II) IODIDE  CHLOROARENE-CR(CO)(3) COMPLEXES  POLAROGRAPHIC-REDUCTION  NUCLEOPHILIC-ADDITION  RADICAL ADDITIONS  PI-COMPLEXES  METAL  DERIVATIVES   Computational study on the reaction mechanism of hydrosilylation of carbonyls catalyzed by high-valent rhenium(V)-di-oxo complexes 期刊论文 journal of organic chemistry, 2006 Chung, Lung Wa; Lee, Hung Gai; Lin, Zhenyang; Wu, Yun-Dong 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 EFFECTIVE CORE POTENTIALS  LIGAND BIFUNCTIONAL CATALYSIS  TRANSITION-METAL-COMPLEXES  CHALK-HARROD MECHANISM  C-H ACTIVATION  MOLECULAR CALCULATIONS  RUTHENIUM COMPLEXES  SILANE ALCOHOLYSIS  OXO COMPLEXES  ATOM ECONOMY   Exploring a possible way to synthesize novel better antioxidants based on vitamin E: A DFT study 期刊论文 生物有机化学与医药化学通讯, 2006 Chen, Weijun; Song, Jirong; Guo, Ping; Cao, Wei; Bian, Jiang 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 vitamin E  DFT method  antioxidant  H BOND STRENGTH  ALPHA-TOCOPHEROL  PHENOLIC ANTIOXIDANTS  RADICALS  ANALOGS  1-THIO-ALPHA-TOCOPHEROL  CHAIN   Structure and properties of multibranched isophorone-based materials for organic light-emitting diodes 期刊论文 化学物理学快报, 2006 Ju, Hai-Dong; Tao, Xu-Tang; Wan, Ying; Shi, Jing-Hua; Yang, Jia-Xiang; Xin, Qian; Zou, De-Chun; Jiang, Min-Hua 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 ELECTROLUMINESCENT DEVICES  OPTICAL-PROPERTIES  DERIVATIVES   Magnetic exchange in polynuclear transition metal system: Ab initio CASPT2 and density functional theory study on triangular copper(II) complexes 期刊论文 journal of theoretical computational chemistry, 2006 Wei, Haiyan; Chen, Zhida 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/16 molecular magnetism  CASPT2  density functional theory  broken-symmetry approach  magnetic exchange  trinuclear copper(II) complex  GENERALIZED GRADIENT APPROXIMATION  CORRELATION-ENERGY  MAGNETOSTRUCTURAL CORRELATIONS  COUPLING-CONSTANTS  BEHAVIOR  DIMERS  SUSCEPTIBILITY  MOLECULES  SOLIDS  CU(II)   A novel infinite-order quasirelativistic density functional theory 其他 2006-01-01 Liu, Wenjian; Peng, Daoling 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 lnfinite order quasirelativistic theory  Kohn-Sham  Dirac-Kohn-Sham  NONRELATIVISTIC METHODS  DIRAC-EQUATION  APPROXIMATION  ENERGY   Time-dependent relativistic density functional theory and applications 期刊论文 abstracts of papers of the american chemical society, 2006 Liu, Wenjian 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/16