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浏览/检索结果: 共15条，第1-10条 帮助 限定条件 发表日期：2003    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 Theoretical studies on the contact distance dependence of the electron transfer reactivity of the ClO/ClO+ coupling system 期刊论文 new journal of chemistry, 2003 Yan, SH; Bu, YX; Sun, LX 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 DENSITY-FUNCTIONAL THEORY  X = 1-4  AB-INITIO  CORRELATION LEVEL  OZONE DEPLETION  CHLORINE OXIDES  DIMER  MECHANISM  CLO  DESTRUCTION   Useful parameter describing magnetic interactions in extended bis-bidentate bridged dimers 期刊论文 国际量子化学杂志, 2003 Hu, HQ; Chen, ZD; Liu, CB 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 magnetic coupling  magnetic orbital  overlap integral  broken symmetry approach  density functional theory  EXCHANGE COUPLING-CONSTANTS  TRANSITION-METAL COMPLEXES  BROKEN SYMMETRY APPROACH  SPIN-DENSITY  BINUCLEAR COMPLEXES  COPPER(II) DIMERS  APPROXIMATION  SYSTEMS  ENERGY   Theoretical investigations of structural properties and isomerization mechanism of weakly bound silicon monocation binary carbonyl and isocarbonyl complexes 期刊论文 journal of physical chemistry b, 2003 Bu, YX; Song, XY; Hu, XQ; Chen, ZD 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/12 DENSITY-FUNCTIONAL THEORY  ELECTRON CORRELATION LEVELS  MATRIX INFRARED-SPECTRA  CORRELATION-ENERGY  STATES  PREDICTION  CHARACTER  MOLECULES  DOUBLET  SYSTEMS   The Beijing Density Functional (BDF) program package: Methodologies and applications 期刊论文 journal of theoretical computational chemistry, 2003 Liu, WJ; Wang, F; Li, LM 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 relativistic effects  DFT  spin polarization  DKS  SEAX  ZORA  BDF  DIRECT PERTURBATION-THEORY  RELATIVISTIC ELECTRON-GAS  ORDER REGULAR APPROXIMATION  HEAVY DIATOMIC-MOLECULES  HARTREE-FOCK  AB-INITIO  SPECTROSCOPIC CONSTANTS  POLYATOMIC-MOLECULES  ITERATIVE SUBSPACE  DIRECT INVERSION   Theoretical studies on the spin exchange interaction in copper(II) complexes coordinated with nitronyl nitroxide 期刊论文 中国化学快报英文版, 2003 Ren, J; Wei, HY; Zhao, QH; Chen, ZD 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/13 density functional theory  spin exchange coupling  copper-radical complex  MAGNETIC-PROPERTIES  CHLORIDE  DENSITY   (NO)+2复合物阳离子的结构和性质研究 期刊论文 高等学校化学学报, 2003 孙立祥; 步宇翔; 陈志达 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 NO二聚体阳离子 密度泛函理论计算 过渡态  NO dimer cation  density function theory  transition state   Additive contribution of mixed bridges to magnetic exchange interaction in hydroxo- and carbonato-bridged chromium(III) dimers: a density functional theory study 期刊论文 journal of molecular structure theochem, 2003 Ren, QH; Chen, ZD 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 molecular magnetism  magnetic exchange  cromium (III) dimers  density functional theory  broken symmetry approach  BROKEN-SYMMETRY APPROACH/  TRANSITION-METAL DIMERS  MAGNETOSTRUCTURAL CORRELATIONS  NUMERICAL-INTEGRATION  ELECTRONIC-STRUCTURE  PHYSICAL-PROPERTIES  SPIN POLARIZATION  MU-HYDROXO  COMPLEXES  SYSTEMS   Spin and conductance-peak-spacing distributions in large quantum dots: A density-functional theory study 期刊论文 物理评论快报, 2003 Jiang, H; Baranger, HU; Yang, W 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/16 COULOMB-BLOCKADE REGIME  GROUND-STATE SPIN  MESOSCOPIC FLUCTUATIONS  ADDITION SPECTRUM  STATISTICS   Comparison of different polarization schemes in open-shell relativistic density functional calculations 期刊论文 journal of the chinese chemical society, 2003 Wang, F; Liu, WJ 收藏  |  浏览/下载：7/0  |  提交时间：2015/11/16 Kramers-unrestricted  collinear  noncollinear  spin density  DFT  relativistic effects  BDF  EXCHANGE-CORRELATION FUNCTIONALS  INHOMOGENEOUS ELECTRON-GAS  SPECTROSCOPIC CONSTANTS  CORRELATION-ENERGY  AB-INITIO  PROGRAM PACKAGE  ATOMS  APPROXIMATION  4-COMPONENT  DIATOMICS   Magnetic exchange interaction in [BNITPhOPr] and [Cu(Cl2CHCO2)(2)(NITpPy)(2)(H2O)]: A density functional theory study 期刊论文 journal of the chinese chemical society, 2003 Ren, J; Wei, HY; Wang, F; Zhao, QH; Chen, ZD 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/16 density functional theory  nitronyl nitroxide  copper(II) complex  magnetic coupling  BROKEN-SYMMETRY APPROACH  TRANSITION-METAL COMPLEXES  SUBSTITUTED NITRONYL NITROXIDES  AB-INITIO CALCULATIONS  IRON-SULFUR CLUSTERS  BINUCLEAR COMPLEXES  COUPLING-CONSTANTS  MU-HYDROXO  DIMERS  SYSTEMS