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北京大学 [17]
山东大学 [13]
湖南大学 [10]
兰州大学 [9]
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期刊论文 [111]
会议论文 [2]
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2016 [115]
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physics [3]
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First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8
期刊论文
SOLID STATE COMMUNICATIONS, 2016, 卷号: 247, 页码: 58-63
作者:
Li, Jinping
;
Meng, Songhe
;
Qin, Liyuan
;
Lu, Hantao
收藏
  |  
浏览/下载:146/0
  |  
提交时间:2017/01/13
Calculations
Ceramic matrix composites
Electronic structure
Phonons
Thermal expansion
Calculation results
First-principles study
Generalized gradient approximations
Isotropic negative thermal expansion
Material designs
Phonon properties
Temperature range
Thermal expansion coefficients
Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1095, 页码: 125-133
作者:
Zhang, Yang
;
Zhang, Cai-Rong
;
Wang, Wei
;
Gong, Ji-Jun
;
Liu, Zi-Jiang
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  |  
浏览/下载:3/0
  |  
提交时间:2019/11/15
Surface adsorption
Rutile TiO2
Cyanoacrylic acid
Electronic structure
Density functional theory
Conjugated or Broken: The Introduction of Isolation Spacer ahead of the Anchoring Moiety and the Improved Device Performance
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2016, 卷号: 8, 期号: 42, 页码: 28652-28662
作者:
Chai, Zhaofei
;
Wan, Sushu
;
Zhong, Cheng
;
Xu, Ting
;
Fang, Manman
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  |  
浏览/下载:35/0
  |  
提交时间:2016/12/29
dye-sensitized solar cells
isolation spacers
electronic coupling
electron injection and recombination
the structure-property relationship
Semiconductor/Piezoelectrics Hybrid Heterostructures with Highly Effective Gate-Tunable Electrotransport and Magnetic Behaviors
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2016, 卷号: 8, 期号: 40, 页码: 26932-26937
作者:
Chen, Lei
;
Zhao, Wei-Yao
;
Wang, Ding
;
Gao, Guan-Yin
;
Zhang, Jin-Xing
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  |  
浏览/下载:23/0
  |  
提交时间:2017/02/24
PMN-PT single crystal
semiconductor-piezoelectrics hybrid structure
interfacial charge effect
electronic transport
titanium dioxide thin films
A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties
期刊论文
European Physical Journal D, 2016, 卷号: 70, 期号: 10
作者:
Li, Xing-Yu
;
Zhang, Cai-Rong
;
Yuan, Li-Hua
;
Zhang, Mei-Ling
;
Chen, Yu-Hong
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2022/02/18
Conversion efficiency
Electronic structure
Free energy
Molecular orbitals
Porphyrins
Red Shift
Solar cells
First-Principle Study on Compensated Half Metallic Double Perovskite Compound Ba2PrVO6
期刊论文
Journal of Superconductivity and Novel Magnetism, 2016, 卷号: 30, 期号: 2, 页码: 545-554
作者:
Gao, Qiang
;
Ma, Run-Yu
;
Li, Lei
;
Xie, Huan-Huan
;
Deng, Jian-Bo
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  |  
浏览/下载:8/0
  |  
提交时间:2017/01/13
Oxides
Magnetic materials
Electronic structure
Magnetic properties
Thermodynamic properties
Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study
期刊论文
Chemical Physics Letters, 2016, 卷号: 661, 页码: 89-93
作者:
Xie, Huan-Huan
;
Ma, Run-Yu
;
Gao, Qiang
;
Li, Lei
;
Deng, Jian-Bo
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  |  
浏览/下载:4/0
  |  
提交时间:2017/01/13
Half-metallicity
Density functional theory
Magnetic properties
Electronic structure
Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations
期刊论文
PHYSICS LETTERS A, 2016, 卷号: 380, 期号: 38, 页码: 3144-3148
作者:
Song, T.
;
Ma, Q.
;
Sun, X. W.
;
Liu, Z. J.
;
Fu, Z. J.
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  |  
浏览/下载:0/0
  |  
提交时间:2019/11/15
Phase stability
Electronic structure
Equation of state
TcN
High pressure
Ni0.37Co0.63S2-reduced graphene oxide nanocomposites for highly efficient electrocatalytic oxygen evolution and photocatalytic pollutant degradation
期刊论文
Journal of Solid State Electrochemistry, 2016, 卷号: 21, 期号: 1, 页码: 183-192
作者:
Shao, Yubo
;
du, Jing
;
Li, Hua
;
Zhao, Yongqing
;
Xu, Cailing
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/01/12
Graphene
Aromatic compounds
Catalyst activity
Catalysts
Nanocomposites
Nanoparticles
Nickel
Organic pollutants
Phase structure
Pollution
Electronic interactions
High separation efficiency
Oxygen evolution reaction
Photocatalytic activities
Photogenerated charge
Pollutant degradation
Reduced graphene oxides
Structure and morphology
Recent developments in the ABINIT software package
期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2016, 卷号: 205, 页码: 106-131
作者:
Gonze, X.
;
Jollet, F.
;
Araujo, F. Abreu
;
Adams, D.
;
Amadon, B.
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  |  
浏览/下载:27/0
  |  
提交时间:2018/07/30
First-principles calculation
Electronic structure
Density Functional Theory
Many-Body Perturbation Theory
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