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| High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight 期刊论文
Science Bulletin, 2021, 卷号: 66, 期号: 2
作者: Hu W.; Qin X.; Jiang Q.; Chen J.; An H.; Jia W.; Li F.; Liu X.; Chen D.; Liu F.; Zhao Y.; Yang J.
  收藏 | 浏览/下载：46/0 | 提交时间：2021/09/01
Density functional theory High performance computing Sunway TaihuLight Tens of thousands of atoms |
| Origin of the electrocatalytic oxygen evolution activity of nickel phosphides: in-situ electrochemical oxidation and Cr doping to achieve high performance 期刊论文
Science Bulletin, 2021, 卷号: 66, 期号: 7
作者: Hu X.; Luo G.; Guo X.; Zhao Q.; Wang R.; Huang G.; Jiang B.; Xu C.; Pan F.
收藏 | 浏览/下载：29/0 | 提交时间：2021/09/01
Cation tuning Density functional theory (DFT) calculations Electrocatalyst Metal phosphides Oxygen evolution reaction Zinc-air batteries |
| Rotating deformed halo nuclei and shape decoupling effects 期刊论文
Science Bulletin, 2021
作者: Sun X.-X.; Zhou S.-G.
收藏 | 浏览/下载：20/0 | 提交时间：2021/09/01
Beyond mean field method Deformed halo nuclei Density functional theory Rotational excitation Shape decoupling effects |
| Theoretical insight into the oxidation mechanism of NO2 and SO2 on TiO2 surface: The role of H2O, NH3 and SO42- 期刊论文
ATMOSPHERIC ENVIRONMENT, 2021, 卷号: 246
作者: Wang Z.; Zhang C.; Lv G.; Sun X.
收藏 | 浏览/下载：40/0 | 提交时间：2022/01/18
Density functional theory NO2 Particulate surface SO2 Sulfate |
| Synergistic trifunctional electrocatalysis of pyridinic nitrogen and single transition-metal atoms anchored on pyrazine-modified graphdiyne 期刊论文
Science Bulletin, 2020, 卷号: 65, 期号: 12
作者: Qi S.; Wang J.; Song X.; Fan Y.; Li W.; Du A.; Zhao M.
收藏 | 浏览/下载：37/0 | 提交时间：2021/09/01
Density-functional theory Pyrazine-modified graphdiyne (PR-GDY) Single atoms Trifunctional electrocatalysts |
| Na+-gated water-conducting nanochannels for boosting CO2 conversion to liquid fuels 期刊论文
, 2020, 卷号: 367, 期号: 6478
作者: Li H.; Qiu C.; Ren S.; Dong Q.; Zhang S.; Zhou F.; Liang X.; Wang J.; Li S.; Yu M.
收藏 | 浏览/下载：43/0 | 提交时间：2020/07/28
aluminum carbon dioxide carbon monoxide copper fuel hydrogen methanol nanochannel sodium ion water zeolite zinc carbon dioxide high temperature hydraulic conductivity membrane nanocomposite nanotechnology separation sodium thermodynamics adsorption Article Brunauer Emmett Teller catalyst chemical composition controlled study crystal density functional theory energy dispersive X ray spectroscopy gas hydrogenation measurement priority journal scanning electron microscopy surface area water permeability |
| Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy 期刊论文
, 2020, 卷号: 367, 期号: 6476
作者: Yuan W.; Zhu B.; Li X.-Y.; Hansen T.W.; Ou Y.; Fang K.; Yang H.; Zhang Z.; Wagner J.B.; Gao Y.; Wang Y.
收藏 | 浏览/下载：42/0 | 提交时间：2020/07/28
nanocrystal oxygen titanium dioxide water anatase catalysis catalyst gas phase reaction inorganic compound reconstruction transmission electron microscopy adsorption Article catalyst chemical modification chemical reaction chemical structure density functional theory dissociation electron beam heating molecular stability priority journal thermodynamics transmission electron microscopy water vapor |
| X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 22, 期号: 3
作者: Wang, Fu-dong; Wang, Tao ; Wu, An-an; Ding, Lan; Wang, Han-qing
收藏 | 浏览/下载：25/0 | 提交时间：2019/11/08
Isodon excisoides Glaucocalyxin A X-ray structure Density functional theory |
| EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 22, 期号: 1
作者: Wang, Tao; Wu, An-an; Gao, Li-guo; Wang, Han-qing
收藏 | 浏览/下载：25/0 | 提交时间：2019/11/08
Electron paramagnetic resonance Eelectron-nuclear double resonance Density functional theory Polycyclic aromatic radical cation |
