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期刊论文 [30]
会议论文 [1]
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2018 [31]
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Materials ... [1]
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The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2018, 卷号: 1173, 页码: 398-405
作者:
Lu, Xiao-Juan
;
Zhang, Cai-Rong
;
Shen, Yu-Lin
;
Wu, You-Zhi
;
Liu, Zi-Jiang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/11/15
Porphyrin fullerene dyad
Electronic structures
Excited states
Density functional theory
Time dependent density functional theory
Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations
期刊论文
MODERN PHYSICS LETTERS B, 2018, 卷号: 32, 期号: 32
作者:
Lu, Xuefeng
;
Zhao, Tingting
;
Guo, Xin
;
Chen, Meng
;
Ren, Junqiang
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/11/15
Silicon carbide
electronic structures
optical properties
first-principles simulations
Effects of the Substituents of Boron Atoms on Conjugated Polymers Containing B <- N Units
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2018, 卷号: 24, 期号: 49, 页码: 13043-13048
作者:
Wang, Tao
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  |  
浏览/下载:39/0
  |  
提交时间:2019/04/09
Boron
Conjugated Polymers
Electronic Structures
Polymer Acceptors
Solar Cells
Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method
期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2018, 卷号: 255, 期号: 9
作者:
Lu, Xuefeng
;
Lei, Qingfeng
;
Gao, Xu
;
Ren, Junqiang
;
Guo, Xin
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/11/15
charge difference density
electronic structures
first-principles
optical properties
zinc sulfide
Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 151, 页码: 296-306
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/11/15
Hexagonal silicon nitride
Surface adsorption
Electronic structures
Optical properties
First-principles
Research on electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals from first-principles
期刊论文
MODERN PHYSICS LETTERS B, 2018, 卷号: 32, 期号: 19
作者:
Lu, Xuefeng
;
Zhao, Tingting
;
Ren, Junqiang
;
Guo, Xin
;
Yan, Xiaobin
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2019/11/15
Aluminum nitride
transition metals
electronic structures
optical properties
first-principles
Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study
期刊论文
JOURNAL OF MATERIALS SCIENCE, 2018, 卷号: 53, 期号: 10, 页码: 7493-7505
作者:
Wang, WY
;
Zhang, Y
;
Li, JS
;
Zou, CX
;
Tang, B
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2018/06/05
Beta-titanium Alloy
Total-energy Calculations
Close-packed Metals
Wave Basis-set
Deformation Mechanism
Electronic-structures
Phase-stability
Lattice Misfit
Alpha
Mg
The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage
期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2018, 卷号: 204, 页码: 95-104
作者:
Zhang, Yang
;
Zhang, Cai-Rong
;
Yuan, Li-Hua
;
Zhang, Mei-Ling
;
Chen, Yu-Hong
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/11/15
Fullerene derivatives
Electronic structures
Excited states
Optical properties
Organic solar cells
Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals
期刊论文
Journal of the American Ceramic Society, 2018, 卷号: 101, 期号: 11, 页码: 5177-5187
作者:
San, Saro
;
Li, Neng*
;
Tao, Yong
;
Zhang, Wenqin
;
Ching, Wai-Yim*
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/04
ab initio calculation
atomic and electronic structures
ettringite
mechanical properties
thaumasite
New understanding of photocatalytic properties of zigzag and armchair g-C3N4nanotubes from electronic structures and carrier effective mass
期刊论文
Applied Surface Science, 2018, 卷号: 430, 页码: 348-354
作者:
Liu, Jianjun
;
Cheng, Bei*
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/04
Carrier effective mass
Electronic structures
G-C 3 N 4 nanotube
Hybrid DFT
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