机构

• 金属研究所 [3]
• 化学研究所 [2]
• 高能物理研究所 [2]
• 合肥物质科学研究院 [2]
• 地质与地球物理研究所 [1]
• 新疆理化技术研究所 [1]
• 更多

采集方式

• OAI收割 [11]
• iSwitch采集 [1]

内容类型

• 期刊论文 [12]

发表日期

• 2022 [2]
• 2018 [1]
• 2017 [3]
• 2016 [2]
• 2015 [1]
• 2014 [2]
• 更多

学科主题

筛选

浏览/检索结果: 共12条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78 作者:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou   |  收藏  |  浏览/下载：57/0  |  提交时间：2022/07/14 Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation   Cl-induced passivity breakdown in α -Fe_2O_3 (0001), α -Cr_2O_3 (0001),and their interface: A DFT study 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78 作者:  Yin Xiaoran;  Wang Haitao;  Han Enhou   |  收藏  |  浏览/下载：19/0  |  提交时间：2024/01/08 Hematite  Chromia  DFT + U  Interface  Cl-induced depassivation   Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 146, 页码: 84-89 作者:  Li, Wanxue;  Xin, Xiaojun;  Wang, Hongyan;  Guo, Chunsheng;  Jiang, Hong   |  收藏  |  浏览/下载：45/0  |  提交时间：2019/04/09 Dft Plus u  Hybrid Functionals  Light-element Magnets   Structures and uranium-uranium multiple bond of binuclear divalent uranium complex of pyrrolic schiff-base macrocycle: a relativistic dft probe 期刊论文  iSwitch采集 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：52/0  |  提交时间：2019/04/23 Bimetallic u-ii polypyrrolic complexes  Electronic structures  Diuranium multiple bond  Qtaim  Relativistic dft   Interaction of sulfonated graphene oxide with U(VI) studied by spectroscopic analysis and theoretical calculations 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2017, 卷号: 310, 期号: 无, 页码: 292-299 作者:  Sun, Yubing;  Wang, Xiangxue;  Ai, Yuejie;  Yu, Zhimin;  Huang, Wei 收藏  |  浏览/下载：25/0  |  提交时间：2017/11/23 Sulfonated Graphene Oxide  u(Vi)  Interaction Mechanism  Dft Calculation   Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe 期刊论文  OAI收割 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：38/0  |  提交时间：2019/08/27 bimetallic U-II polypyrrolic complexes  electronic structures  diuranium multiple bond  QTAIM  relativistic DFT   High sorption of U(VI) on graphene oxides studied by batch experimental and theoretical calculations 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2016, 卷号: 287, 页码: 448-455 作者:  Wang, Xiangxue;  Fan, Qiaohui;  Yu, Shujun;  Chen, Zhongshan;  Ai, Yuejie   |  收藏  |  浏览/下载：22/0  |  提交时间：2017/11/27 Graphene oxides  U(VI)  Surface complexation  DFT calculation   High sorption of U(VI) on graphene oxides studied by batch experimental and theoretical calculations 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2016, 卷号: 287, 期号: 无, 页码: 448-455 作者:  Wang, Xiangxue;  Fan, Qiaohui;  Yu, Shujun;  Chen, Zhongshan;  Ai, Yuejie 收藏  |  浏览/下载：16/0  |  提交时间：2017/07/24 Graphene Oxides  u(Vi)  Surface Complexation  Dft Calculation   Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10 期刊论文  OAI收割 CHEMICAL PHYSICS, 2015, 卷号: 447, 期号: 2, 页码: 60-63 作者:  Yang, ZH (Yang, Zhihua);  Huang, XC (Huang, Xuchu);  Liu, Q (Liu, Qiong);  Hou, DW (Hou, Dianwei);  Zhang, BB (Zhang, Bingbing) 收藏  |  浏览/下载：51/0  |  提交时间：2015/03/10 Copper-borate  DFT plus Hubbard U  Magnetic susceptibility  Curie-Weiss-like behavior   On-Site Correlation of p-Electron in d(10) Semiconductor Zinc Oxide 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 7, 页码: 468-472 作者:  Deng, Xiao-Yan;  Liu, Guang-Hua;  Jing, Xi-Ping;  Tian, Guang-Shan   |  收藏  |  浏览/下载：29/0  |  提交时间：2019/04/09 Semiconductor Oxides  Dft Plus u  Coulomb Repulsion  On-site Correlation