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Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study
期刊论文
CHINESE PHYSICS B, 2022, 卷号: 31
作者:
Ye, Zhiqiang
;
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/12/23
oxidation corrosion
oxygen concentration
irradiation defects
bcc-Fe surfaces
first-principles study
First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy
期刊论文
Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 11
作者:
Li, Yamin
;
Zhang, Yaoyao
;
Zhou, Shengrui
;
Liu, Hongjun
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2022/07/20
Aluminum
Binary alloys
Binding energy
Calculations
Chromium alloys
Iron alloys
Al-doping
Cr20ni80 electrothermal alloy
Elastic properties
Fe doping
First principles
First-principle study
Formation heat
Property
Super cell
Supercell model
First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes
期刊论文
Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 9
作者:
Lu, Xuefeng
;
Wang, Kuan
;
Cui, Zhihong
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2022/06/20
Absorption spectroscopy
Atoms
Calculations
Semiconductor doping
Single-walled carbon nanotubes (SWCN)
Solar cells
Doped silicon
Doped systems
Electronic.structure
First principles
First-principle study
Germanium tins
Silicon germaniums (SiGe)
Single Wall
Single-wall carbon nanotube
Sn-doped
First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
期刊论文
Chemical Physics Letters, 2022, 卷号: 790
作者:
Zhao, Qiuyu
;
Chen, Yuhong
;
Xu, Wenhui
;
Ju, Jiaming
;
Zhao, Yingjie
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/04/21
Adsorption
Density functional theory
Hydrogen storage
Titanium compounds
Adsorption capacities
Adsorption properties
CH 4
Density-functional-theory
First principles
First-principle study
Graphdiyne
Methane and hydrogen mixed storage
Negative charge
Ti-decorated
First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface
期刊论文
Surface Science, 2021, 卷号: 710
作者:
Zhao, Fenning
;
Xue, Hongtao
;
Wei, Chengdong
;
Li, Zhou
;
Tang, Fuling
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  |  
浏览/下载:5/0
  |  
提交时间:2021/06/03
Calculations
Cathodes
Composite structures
Electric conductivity
Electronic properties
Lithium batteries
Lithium sulfur batteries
Molecules
Stability
Adsorption energies
Adsorption structures
Electronic conductivity
First-principles calculation
First-principles study
High electrical conductivity
High performance composites
Structural stabilities
First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface
期刊论文
JOURNAL OF ELECTRONIC MATERIALS, 2021, 卷号: 50, 期号: 4, 页码: -
作者:
Hu, Wei
;
An, Junpeng
;
Si, Fengjuan
;
Xue, Hongtao
;
Tang, Fuling
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  |  
浏览/下载:7/0
  |  
提交时间:2021/03/12
Binding energy
Bromine compounds
Calculations
Chemical bonds
Density functional theory
Electronic properties
Lattice mismatch
Lattice theory
Lead compounds
Perovskite
Perovskite solar cells
Semiconductor quantum wells
Doping modification
First-principles calculation
First-principles study
Heterogeneous interfaces
Interface control
Interface orientation
Microscopic properties
Theoretical research
Theoretical study impurities intermediate band material based on Sn heavily doped ZnO by first principles
期刊论文
Superlattices and Microstructures, 2020, 卷号: 145
作者:
Yin, Jianbo
;
Lu, Xuefeng
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2020/11/14
Band structure
Electronic structure
II-VI semiconductors
Optical properties
Oxide minerals
Tin
Zinc oxide
Electrical conductivity
Electronic structure and optical properties
First principles
Heavily doped
Intermediate band materials
Intermediate bands
Sn doping
Theoretical study
Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753
作者:
Li, Yamin
;
Chen, Yinping
;
Liu, Hongjun
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2020/12/18
Atoms
Charge transfer
Chemical bonds
Density functional theory
Electronic density of states
Electrons
Fermi level
Heat treatment
Nickel compounds
Stability
Bonding characteristics
Bonding electrons
Density difference
First-principles density functional theory
First-principles study
Formation enthalpy
Orbital hybridization
Plane-wave pseudopotential method
First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 15, 页码: 8110-8118
作者:
Xu, Wenhui
;
Chen, Yuhong
;
Song, Mingxia
;
Liu, Xiaocong
;
Zhao, Yingjie
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2020/06/02
Adsorption
Atoms
Carbon
Electrostatics
Hydrocarbons
Methane
Molecules
Pore structure
Adsorption energies
Adsorption properties
Carbon allotropes
Electroconductivity
First-principles study
Negatively charged
Stable adsorption
Storage properties
Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study
期刊论文
Chemical Physics Letters, 2020, 卷号: 739
作者:
Liu, Xiaocong
;
Chen, Yuhong
;
Zhang, Meiling
;
Zhang, Cairong
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/11/14
Calculations
Density functional theory
Formaldehyde
Adsorption energies
Adsorption properties
Double sided
First-principles density functional theory
First-principles study
HCHO
Stable structures
Storage capacity
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