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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 发表日期：2017     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 Structures and uranium-uranium multiple bond of binuclear divalent uranium complex of pyrrolic schiff-base macrocycle: a relativistic dft probe 期刊论文 Acta chimica sinica, 2017, 卷号: 75, 期号: 5, 页码: 457-+ 作者:  Chen Fangyuan;  Qu Ning;  Wu Qunyan;  Zhang Hongxing;  Shi Weiqun 收藏  |  浏览/下载：32/0  |  提交时间：2019/04/23 Bimetallic u-ii polypyrrolic complexes  Electronic structures  Diuranium multiple bond  Qtaim  Relativistic dft   Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: a relativistic dft study 期刊论文 Computational and theoretical chemistry, 2017, 卷号: 1108, 页码: 29-39 作者:  Qu, Ning;  Su, Dong-Mei;  Wu, Qun-Yan;  Shi, Wei-Qun;  Pan, Qing-Jiang 收藏  |  浏览/下载：21/0  |  提交时间：2019/04/23 Diuranium diporphyrazine  Metal-metal multiple bond  Electronic structures  Qtaim  Relativistic dft   Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study 期刊论文 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1108, 页码: 29-39 作者:  Qu, N;  Su, DM;  Wu QY(吴群燕);  Shi WQ(石伟群);  Wu, QY 收藏  |  浏览/下载：23/0  |  提交时间：2019/08/27 Diuranium diporphyrazine  Metal-metal multiple bond  Electronic structures  QTAIM  Relativistic DFT   Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe 期刊论文 ACTA CHIMICA SINICA化学学报, 2017, 卷号: 75, 期号: 5, 页码: 457-+ 作者:  Pan, QJ;  Shi, WQ;  Zhang, HX;  Wu, QY;  Wu HY(吴海燕) 收藏  |  浏览/下载：28/0  |  提交时间：2019/08/27 bimetallic U-II polypyrrolic complexes  electronic structures  diuranium multiple bond  QTAIM  relativistic DFT   Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017 Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 MOLECULAR QUANTUM-MECHANICS  ANO BASIS-SETS  CONFIGURATION-INTERACTION  WAVE-FUNCTIONS  FOCK-SPACE  PROGRAM PACKAGE  SHELL SYSTEMS  DENSITY  STATES  CHEMISTRY