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科研机构
长春应用化学研究所 [33]
内容类型
期刊论文 [33]
发表日期
2015 [4]
2014 [5]
2013 [7]
2012 [3]
2011 [2]
2010 [8]
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The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective
期刊论文
journal of materials chemistry a, 2015, 卷号: 3, 期号: 21, 页码: 11444-11452
作者:
Li,Kai
;
Li,Yang
;
Wang,Ying
;
He,Feng
;
Jiao,Menggai
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2016/05/03
DENSITY-FUNCTIONAL THEORY
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
NITROGEN-DOPED GRAPHENE
ELECTROLYTE FUEL-CELL
AUGMENTED-WAVE METHOD
DEALLOYED PT-CU
CARBON-MONOXIDE
METAL-SURFACES
CO TOLERANCE
Deciphering a Nanocarbon-Based Artificial Peroxidase: Chemical Identification of the Catalytically Active and Substrate-Binding Sites on Graphene Quantum Dots
期刊论文
angewandte chemie-international edition, 2015, 卷号: 54, 期号: 24, 页码: 7176-7180
作者:
Sun,Hanjun
;
Zhao,Andong
;
Gao,Nan
;
Li,Kai
;
Ren,Jinsong
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2016/04/29
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
HIGH-RESOLUTION XPS
WAVE BASIS-SET
NANOPARTICLES
NANOMATERIALS
ENZYMES
METALS
A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells
期刊论文
rsc advances, 2015, 卷号: 5, 期号: 21, 页码: 16394-16399
作者:
Li,Kai
;
Li,Yang
;
Tang,Hao
;
Jiao,Menggai
;
Wang,Ying
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2016/05/20
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
RUTHENIUM AD-ATOMS
CARBON-MONOXIDE
ANODE CATALYSTS
DISSOCIATIVE CHEMISORPTION
PREFERENTIAL OXIDATION
METAL-SURFACES
PT-6 CLUSTER
Theoretical insights on the influence of doped Ni in the early stage of graphene growth duringthe CH4 dissociation on Ni-Cu(111) surface
期刊论文
applied catalysis a-general, 2015, 卷号: 506, 期号: 45, 页码: 1-7
作者:
He,Feng
;
Li,Kai
;
Xie,Guangyou
;
Wang,Ying
;
Jiao,Menggai
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2016/05/20
CHEMICAL-VAPOR-DEPOSITION
MOLECULAR-DYNAMICS SIMULATION
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BILAYER GRAPHENE
LARGE-AREA
HIGH-QUALITY
ALLOY FOILS
BASIS-SET
Color-Tunable Luminescence of Y4Si2N2O7:Ce3+, Tb3+, Dy3+ Phosphors Prepared by the Soft-Chemical Ammonolysis Method
期刊论文
european journal of inorganic chemistry, 2014, 期号: 11, 页码: 1955-1964
Geng,Dongling
;
Li,Kai
;
Lian,Hongzhou
;
Shang,Mengmeng
;
Zhang,Yang
;
Wu,Zhijian
;
Lin,Jun
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2015/10/21
LIGHT-EMITTING-DIODES
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
SOL-GEL PROCESS
WAVE BASIS-SET
WHITE-LIGHT
PHOTOLUMINESCENCE PROPERTIES
OPTICAL-PROPERTIES
CRYSTAL-STRUCTURE
CATHODOLUMINESCENT PROPERTIES
Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6
期刊论文
dalton transactions, 2014, 卷号: 43, 期号: 23, 页码: 8698-8702
Zu, Ningning
;
Wang, Jing
;
Wang, Ying
;
Wu, Zhijian
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2015/10/19
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
DOUBLE PEROVSKITES
BASIS-SET
MAGNETORESISTANCE
SEARCH
Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface
期刊论文
journal of physical chemistry c, 2014, 卷号: 118, 期号: 31, 页码: 17662-17669
Li,Kai
;
He,Chaozheng
;
Jiao,Menggai
;
Wang,Ying
;
Liu,Jingyao
;
Wu,Zhijian
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2015/10/15
MOLECULAR-DYNAMICS SIMULATION
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
GRAPHENE GROWTH
STEP-EDGE
BASIS-SET
NUCLEATION
CU
COPPER
1ST-PRINCIPLES
A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces
期刊论文
carbon, 2014, 卷号: 74, 期号: 10, 页码: 255-265
Li, Kai
;
He, Chaozheng
;
Jiao, Menggai
;
Wang,Ying
;
Wu,Zhijian
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2015/05/26
MOLECULAR-DYNAMICS SIMULATION
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CATALYTIC-HYDROGENATION
DEFECTIVE GRAPHENE
HIGH-QUALITY
BASIS-SET
COPPER
CVD
TRANSITION
Full Color Emission in ZnGa2O4: Simultaneous Control of the Spherical Morphology, Luminescent, and Electric Properties via Hydrothermal Approach
期刊论文
advanced functional materials, 2014, 卷号: 24, 期号: 42, 页码: 6581-6593
Zhang, Yang
;
Wu, Zhijian
;
Geng, Dongling
;
Kang,Xiaojiao
;
Shang,Mengmeng
;
Li,Xuejiao
;
Lian,Hongzhou
;
Cheng,Ziyong
;
Lin,Jun
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2015/03/16
LIGHT-EMITTING-DIODES
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
OPTICAL-PROPERTIES
COLLOIDAL SPHERES
GROWING MECHANISM
HOLLOW SPHERES
PHOSPHORS
WHITE
EU3+
Theoretical study on the interaction of pristine, defective and strained graphene with Fe-n and Ni-n (n=13, 38, 55) clusters
期刊论文
chemical physics letters, 2013, 卷号: 588, 页码: 203-207
Song W
;
Jiao MG
;
Li K
;
Wang Y
;
Wu ZJ
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2014/04/15
MOLECULAR-DYNAMICS SIMULATIONS
TOTAL-ENERGY CALCULATIONS
WALLED CARBON NANOTUBE
AUGMENTED-WAVE METHOD
METAL ATOMS
BASIS-SET
1ST-PRINCIPLES
BINDING
GROWTH
GRAPHITE
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