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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：2007    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 First-principles study of magnetic properties in V-doped ZnO 期刊论文 应用物理学快报, 2007 Wang, Qian; Sun, Qiang; Jena, Puru; Hu, Zheng; Note, R.; Kawazoe, Y. 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 AB-INITIO  SEMICONDUCTORS  FERROMAGNETISM  FILMS   Theoretical study on photoinduced magnetization process: Possible meta-stable molecular structure for a photomagnetic high-spin molecule [Mo-IV(CN)(2)(CN-CuL)(6)](8+) 其他 2007-01-01 Wang, Bingwu; Wang, Mingwei; Chen, Zhida 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 photoinduced magnetization  ferromagnetic coupling  compounds containing Mo-IV and Cu-(II)  DFT  MRCI  PRUSSIAN BLUE ANALOGS  AB-INITIO CALCULATIONS  COBALT-IRON CYANIDE  FERRIMAGNETIC SYSTEMS  ALKALI CATION  C-I  METASTABLE STATE  CHARGE-TRANSFER  TRANSITION  MECHANISM   Magnetic coupling interaction for mixed transition metal dimer: Ab initio MRCI(SD)+Q investigation on CrCu 期刊论文 化学物理学快报, 2007 Wang, Mingwei; Wang, Bingwu; Chen, Zhida 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 ELECTRON-SPIN-RESONANCE  BASIS-SETS  CUH  MOLECULES  ATOMS   Comparative analysis of blue-shifted hydrogen bond versus conventional hydrogen bond in methyl radical complexes 期刊论文 国际量子化学杂志, 2007 Tang, Kai; Shi, Fu Qiang 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 hydrogen bond  aug-cc-pVTZ  bond critical point  NBO analysis  radical  ELECTRON-DENSITY  CHARGE-DENSITY  BASIS-SETS  AB-INITIO  ATOMS   Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study 期刊论文 化学物理学快报, 2007 Lu, Shen-Zhuang; Liu, Wenjian; Li, Xiang-Yuan 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 EFFECTIVE CORE POTENTIALS  CONDUCTANCE  FIELD  RECTIFICATION  TRANSPORT  SYSTEMS  WIRE   Unusual ferromagnetic coupling interaction in carboxylato-bridged Mn(II) complexes: Ab initio MRCI(SD) and DFT theoretical studies 期刊论文 journal of molecular structure theochem, 2007 Wang, Mingwel; Wang, Bingwu; Chen, Zhida 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 Magnetic coupling  Mn(II)-containing dimer  Ab initio MRCI(SD) plus Q  DFT broken-symmetry  low-lying excited state  DENSITY-FUNCTIONAL THEORY  BROKEN SYMMETRY APPROACH  MAGNETIC-PROPERTIES  BINUCLEAR COMPLEXES  MANGANESE CARBOXYLATE  METAL DIMER  EXCHANGE  MOLECULE  FAMILY  INSULATORS   Theoretical study on ground and low-lying excited electronic states of BrCl: Ab initio MRCI(SD)+Q calculations 期刊论文 journal of molecular structure theochem, 2007 Wang, Mingwei; Wang, Bingwu; Chen, Zhida 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 ab initio MRCI  low-lying excited state  potential energy curves  spin-orbit coupling  BrCl  SPONTANEOUS PREDISSOCIATION  INTERHALOGENS  I2  FLUORESCENCE  TRANSITIONS  RESOLUTION  DYNAMICS  ION   First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes 期刊论文 journal of chemical physics, 2007 Qian, Zekan; Hou, Shimin; Ning, Jing; Li, Rui; Shen, Ziyong; Zhao, Xingyu; Xue, Zengquan 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 TRANSPORT  JUNCTIONS   Effect of the continuity of the pi conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions 期刊论文 journal of chemical physics, 2007 Ning, Jing; Qian, Zekan; Li, Rui; Hou, Shimin; Rocha, A. R.; Sanvito, S. 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11 ELECTRON-TRANSPORT  CONTACTS  DEVICES   First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction 期刊论文 nanotechnology, 2007 Ning, Jing; Li, Rui; Shen, Xin; Qian, Zekan; Hou, Shimin; Rocha, A. R.; Sanvito, S. 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 DENSITY-FUNCTIONAL THEORY  ELECTRON-TRANSPORT  ENERGY  FORMALISM  ORBITALS  EXCHANGE  DEVICES