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浏览/检索结果: 共4条，第1-4条 帮助 限定条件 发表日期：2016    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 Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  COUPLED-CLUSTER METHOD  MULTIREFERENCE PERTURBATION-THEORY  MOLECULAR-EXCITATION ENERGIES  LINEAR-RESPONSE THEORY  WAVE-FUNCTION  PEPTIDE RADICALS  PROGRAM PACKAGE  ORBITAL THEORY  SPIN-DENSITY   A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record Magnetization Reversal Barrier over 1000 K 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2016 Liu, Jiang; Chen, Yan-Cong; Liu, Jun-Liang; Vieru, Veacheslav; Ungur, Liviu; Jia, Jian-Hua; Chibotaru, Liviu F.; Lan, Yanhua; Wernsdorfer, Wolfgang; Gao, Song; Chen, Xiao-Ming; Tong, Ming-Liang 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 SPIN-LATTICE-RELAXATION  MOLECULE MAGNETS  LANTHANIDE COMPLEXES  ANISOTROPY BARRIER  SYMMETRY  BLOCKING  EXCHANGE  BEHAVIOR   Can Non-Kramers Tm-III Mononuclear Molecules be Single-Molecule Magnets (SMMs)? 期刊论文 CHEMISTRY-A EUROPEAN JOURNAL, 2016 Meng, Yin-Shan; Qiao, Yu-Sen; Zhang, Yi-Quan; Jiang, Shang-Da; Meng, Zhao-Sha; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 magnetic anisotropy  single-molecule magnets  organometallics  single-crystal angular resolved magnetometry  ION MAGNETS  URANIUM(III) COMPLEX  ANISOTROPY BARRIER  RELAXATION  SYMMETRY  MAGNETIZATION  BLOCKING  BEHAVIOR  SERIES  LEVEL   Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/04 EXCHANGE-CORRELATION POTENTIALS  EXCITATION-ENERGIES  CONFIGURATION-INTERACTION  MOLECULAR CALCULATIONS  PROGRAM PACKAGE  SIZE-CONSISTENT  MODEL  APPROXIMATION  SPECTRA  RADICALS