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会议论文 [20]
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Electronic Structure Tuning and Interface Charge Transfer in Hybrid Graphene/Titania and Adatom/Graphene/Titania: First Principles Calculations
会议论文
8th China National Conference on Functional Materials and Applications (NCFMA 2013), Harbin, PEOPLES R CHINA, AUG 23-26, 2013
作者:
Zhang, ZY
;
Sung, DC
;
Hong, SY
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浏览/下载:6/0
  |  
提交时间:2015/07/31
Titania
Photocatalyst
Graphene
First principles calculations
Density functional theory
Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2
会议论文
作者:
Zhang, Renhui
;
Wang, Qing
;
Liang, Jun
;
Li, Qiang
;
Dai, Jianfeng
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  |  
浏览/下载:3/0
  |  
提交时间:2020/11/15
Band structure
Chemical bonds
Chromium compounds
Density functional theory
Dipole moment
Electronic structure
Light
Manganese compounds
Nickel compounds
Photocatalytic activity
Titanium dioxide
Transition metals
Zinc compounds
Absorption co-efficient
Anatase TiO2
Experimental values
First principles
Ionic bonding
Optical response
Ultrasoft pseudopotentials
Visible light region
First principles study on the origin of the different selectivity for methanol steam reforming on Cu(111) and Pd(111)
会议论文
241st american chemical society national meeting & exposition, anaheim,california, 2011-3-27
顾向奎
;
李微雪
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  |  
浏览/下载:12/0
  |  
提交时间:2012/07/09
Carbon Monoxide Conversion: Insights from First-Principles Calculation
会议论文
ucsb‐china partnership in international research and educationpire‐ecci annual meeting and workshoelectron chemistry and catalysis at interfacesp, 圣巴巴拉, 2011-8-2
李微雪
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  |  
浏览/下载:9/0
  |  
提交时间:2012/07/09
First-Principles Investigation Density of States for LiNi1-xCoxO2 with x=0, 1/3, 2/3 and 1
会议论文
International Conference on Chemical Engineering and Advanced Materials, MAY 28-30, 2011
作者:
Gu, Yijie
;
Chen, Yunbo
;
Liu, Hongquan
;
Wu, Huikang
;
Huang, Xiaowen
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/31
First-Principles
LiNi1-xCoxO2
the density functional theory
the
crystal field splitting
the exchange splitting
The I-V characteristics of the 3,3 ',5 ',5-Tetra-tert-butyl-azobenzene optical molecular switch: A First-principles study
会议论文
International Conference on Advances in Materials and Manufacturing Processes, NOV 06-08, 2010
作者:
Xia, Caijuan
;
Liu, Hanchen
;
Fang, Changfeng
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/31
Molecular switch
Nonequilibrium Green's function
Electronic transport
Density functional theory
Multi-scaling study of adsorption and desorption of Methanol on on TiO2(110) surface
会议论文
ψk-2010 conference, 德国, 2010-9-12
孙科举
;
李微雪
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浏览/下载:21/0
  |  
提交时间:2011/07/11
What is the real monolayer structure of methanol on TiO2(110): A first-principles multi-scaling study
会议论文
18th international vacuum congress, 中国, 2010-8-23
孙科举
;
李微雪
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浏览/下载:15/0
  |  
提交时间:2011/07/11
A first-principles study of adsorption of metal adatoms on ultrathin oxide film FeO/Ru(0001) in the presence of CO
会议论文
18th international vacuum congress, 中国, 2010-8-23
欧阳润海
;
李微雪
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浏览/下载:15/0
  |  
提交时间:2011/07/11
First-principles study of silicon nanowires with different surfaces
会议论文
JAPANESE JOURNAL OF APPLIED PHYSICS, International Conference on Solid State Devices and Materials, Tsukuba, JAPAN, Web of Science
Gao, Mingzhi
;
You, Siyu
;
Wang, Yan
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浏览/下载:4/0
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