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大连化学物理研究所 [4]
化学研究所 [3]
兰州理工大学 [2]
山东大学 [2]
厦门大学 [1]
物理研究所 [1]
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期刊论文 [15]
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Exploring the Adsorption Mechanism of Tetracene on Ag(110) by STM and Dispersion-Corrected DFT
期刊论文
CRYSTALS, 2020, 卷号: 10, 期号: 1, 页码: -
作者:
Liang, ZF
;
Tian, QW
;
Zhang, H
;
Hu, JP
;
He, PM
收藏
  |  
浏览/下载:62/0
  |  
提交时间:2021/09/06
THIN-FILMS
TRANSISTORS
GROWTH
PENTACENE
Electronic structures and optical properties of Ni-doped 4H-SiC: dispersion-corrected density functional theory investigations
期刊论文
MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 9
作者:
Lu, Xuefeng
;
Zhao, Tingting
;
Guo, Xin
;
Chen, Meng
;
Ren, Junqiang
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  |  
浏览/下载:20/0
  |  
提交时间:2019/11/15
first principles simulations
4H-SiC
electronic structure
optical properties
The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method
期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 13, 页码: 7086-7093
作者:
Zhang, Xiaoming
;
Xia, Zhangxun
;
Li, Huanqiao
;
Yu, Shansheng
;
Wang, Suli
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  |  
浏览/下载:46/0
  |  
提交时间:2019/06/20
The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a dft method
期刊论文
Rsc advances, 2019, 卷号: 9, 期号: 13, 页码: 7086-7093
作者:
Zhang, Xiaoming
;
Xia, Zhangxun
;
Li, Huanqiao
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  |  
浏览/下载:50/0
  |  
提交时间:2019/05/08
Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations
期刊论文
Materials Research Express, 2019, 卷号: 6, 期号: 9
作者:
Lu, Xuefeng
;
Zhao, Tingting
;
Guo, Xin
;
Chen, Meng
;
Ren, Junqiang
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  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Chemical bonds
Dielectric losses
Dielectric materials
Electronic structure
Nickel compounds
Optical properties
Pollution
Silicon
Silicon carbide
Silicon compounds
Absorbing materials
Bonding energies
Charge density difference
Dispersion-corrected density functional
Electro magnetic pollution
Formation energies
Ni-doped
Static dielectric constants
Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 177-186
作者:
Zhang, Lijuan
;
Li, Dazhi
;
Cheng, Min
;
Du, Yikui
;
Zhu, Qihe
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2018/04/10
3-fluoro-n-methylaniline
Ar Cluster
Rempi
Mati
Binding Energy
Dft-d
Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 177-186
作者:
Du, Yikui
;
Zhang, Lijuan
;
Li, Dazhi
;
Cheng, Min
;
Zhu, Qihe
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2017/10/29
3-fluoro-n-methylaniline
Ar Cluster
Rempi
Mati
Binding Energy
Dft-d
A theoretical study of weak interactions in phenylenediamine homodimer clusters
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 42, 页码: 29249-29257
作者:
Yuan, Chengqian
;
Wu, Haiming
;
Jia, Meiye
;
Su, Peifeng
;
Luo, Zhixun
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  |  
浏览/下载:19/0
  |  
提交时间:2016/12/29
Unraveling weak interactions in aniline-pyrrole dimer clusters
期刊论文
SCIENCE CHINA-CHEMISTRY, 2016, 卷号: 59, 期号: 10, 页码: 1270-1276
作者:
Yuan, Chengqian
;
An, Pan
;
Chen, Jing
;
Luo, Zhixun
;
Yao, Jiannian
收藏
  |  
浏览/下载:76/0
  |  
提交时间:2017/01/17
weak intermolecular interactions
aniline
pyrrole
dimer cluster
hydrogen bonding
nature bond orbital
energy decomposition
Dispersion-corrected DFT investigation on defect chemistry and potassium migration in potassium-graphite intercalation compounds for potassium ion batteries anode materials
期刊论文
Carbon, 2016, 卷号: 107, 页码: 885-894
作者:
Xu, Zhenming
;
Lv, Xiaojun*
;
Chen, Jiangan
;
Jiang, Liangxing
;
Lai, Yanqing
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/03
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