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| Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文
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：84/0 | 提交时间：2022/07/14
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| BiMOx Semiconductors as Catalysts for Photocatalytic Decomposition of N2O: A Combination of Experimental and DFT plus U Study 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2019, 卷号: Vol.7 No.2, 页码: 2811-2820
作者:
收藏 | 浏览/下载：10/0 | 提交时间：2019/12/17
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| Adsorption, diffusion, and limited dissociation of a single water molecule on the alpha-Pu2O3 (111) surface 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 卷号: 31
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收藏 | 浏览/下载：12/0 | 提交时间：2020/01/03
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| Experimental and DFT insights of BiVO4 as an effective photocatalytic catalyst for N2O decomposition 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2019, 卷号: 366, 页码: 504-513
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收藏 | 浏览/下载：8/0 | 提交时间：2020/01/03
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| BiMOx Semiconductors as Catalysts for Photocatalytic Decomposition of N2O: A Combination of Experimental and DFT plus U Study 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2019, 卷号: 7, 页码: 2811-2820
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收藏 | 浏览/下载：5/0 | 提交时间：2020/01/03
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| 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
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 146, 页码: 84-89
作者:
收藏 | 浏览/下载：42/0 | 提交时间：2019/04/09
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| The solubility of cerium in La2Ti2O7 by DFT + U calculations 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 卷号: 648, 页码: 609-614
作者:
收藏 | 浏览/下载：5/0 | 提交时间：2017/01/13
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| Study on the electronic structure and elastic constants of uranium dioxide by first principles 期刊论文
ACTA PHYSICA SINICA, 2015, 卷号: 64, 期号: 9, 页码: 097101-1-097101-6
作者:
收藏 | 浏览/下载：5/0 | 提交时间：2017/01/13
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| Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10 期刊论文
CHEMICAL PHYSICS, 2015, 卷号: 447, 期号: 2, 页码: 60-63
作者:
收藏 | 浏览/下载：35/0 | 提交时间：2015/03/10
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| Electronic properties of energy harvesting Cu-chalcogenides: p-d hybridization and d-electron localization 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 108, 页码: 239-249
作者:
收藏 | 浏览/下载：11/0 | 提交时间：2019/04/30
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