中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
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金属研究所 [16]
西北高原生物研究所 [5]
长春应用化学研究所 [4]
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数学与系统科学研究院 [3]
大连化学物理研究所 [3]
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OAI收割 [48]
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期刊论文 [47]
会议论文 [1]
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2023 [1]
2021 [1]
2018 [3]
2017 [1]
2016 [1]
2015 [3]
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原子分子物理学 [1]
物理化学 [1]
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Activated dissociation of H
2
on the Cu(001) surface: The role of quantum tunneling
期刊论文
OAI收割
CHINESE PHYSICS B, 2023, 卷号: 32
作者:
Yu, Xiaofan
;
Tong, Yangwu
;
Yang, Yong
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/11/10
H-2
Cu(001)
dissociation
quantum tunneling
density functional theory (DFT)
transfer matrix method
A parallel orbital-updating based optimization method for electronic structure calculations
期刊论文
OAI收割
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:
Dai, Xiaoying
;
Liu, Zhuang
;
Zhang, Xin
;
Zhou, Aihui
  |  
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2022/04/02
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
A multilevel correction adaptive finite element method for Kohn-Sham equation
期刊论文
OAI收割
JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 卷号: 355, 页码: 436-449
作者:
Hu, Guanghui
;
Xie, Hehu
;
Xu, Fei
  |  
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2018/07/30
Density functional theory
Kohn-Sham equation
Multilevel correction
Adaptive finite element method
Clarification of Active Sites at Interfaces between Silica Support and Nickel Active Components for Carbon Monoxide Methanation
期刊论文
OAI收割
CATALYSTS, 2018, 卷号: 8, 期号: 7, 页码: 1-11
作者:
Zhang, MJ (Zhang, Mengjuan)
;
Li, PP (Li, Panpan)
;
Tian, ZQ (Tian, Zhiqun)
;
Zhu, MY (Zhu, Mingyuan)
;
Wang, F (Wang, Fu)
  |  
收藏
  |  
浏览/下载:55/0
  |  
提交时间:2018/08/07
Active Sites
Carbon Monoxide Methanation
Ammonia-evaporation Method
In Situ Vacuum Transmission Infrared Spectroscopy
Density-functional Theory
Photocatalytic performance of TiO2 nanocrystals with/without oxygen defects
期刊论文
OAI收割
CHINESE JOURNAL OF CATALYSIS, 2018, 卷号: 39, 期号: 4, 页码: 867-875
作者:
Qi Kezhen
;
Liu Shuyuan
;
Qiu Meng
  |  
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2021/02/02
AUGMENTED-WAVE METHOD
VISIBLE-LIGHT
CO2 REDUCTION
ANATASE TIO2
001 FACETS
NANOSHEETS
PHASE
WATER
ZNO
PHOTOLUMINESCENCE
TiO2
Defect
Optical property
Photocatalytic activity
Density functional theory calculation
A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS
期刊论文
OAI收割
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2017, 卷号: 39, 期号: 6, 页码: A2702-A2740
作者:
Dai, Xiaoying
;
Liu, Zhuang
;
Zhang, Liwei
;
Zhou, Aihui
  |  
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2018/07/30
conjugate gradient method
density functional theory
electronic structure
optimization
Structural design of 3m class ground based telescope elevation ring
期刊论文
OAI收割
Proceedings of SPIE: 8th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Large Mirrors and Telescopes, 2016, 卷号: 9682, 页码: 96820R
作者:
Tan, Yufeng
;
Wang, Jihong
;
Ren, Ge
;
Xie, Zongliang
;
Zhu, Fuyin
  |  
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2018/06/14
Density Functional Theory
Finite Element Method
Manufacture
Mirrors
Optical Systems
Optical Testing
Shape Optimization
Stiffness
Telescopes
Topology
Trusses
Welding
Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization
期刊论文
OAI收割
MACROMOLECULAR REACTION ENGINEERING, 2015, 卷号: 9, 期号: 5, 页码: 473-479
作者:
Yang, Wenhong
;
Chen, Yan
;
Sun, Wen-Hua
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2016/01/18
2-(benzimidazolyl)-6-(1-aryliminoethyl)pyridine
cobalt complex
density functional theory
ethylene polymerization
net charge
QEq method
The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective
期刊论文
OAI收割
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:24/0
  |  
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
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
OAI收割
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:25/0
  |  
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