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北京大学 [22]
山东大学 [21]
西安交通大学 [19]
大连化学物理研究所 [13]
大连理工大学 [11]
华南理工大学 [11]
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期刊论文 [218]
学位论文 [7]
会议论文 [4]
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2017 [229]
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Materials ... [4]
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物理化学与绿色催化 [2]
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Li-decorated β12-borophene as potential candidates for hydrogen storage: A first-principle study
期刊论文
Materials, 2017, 卷号: 10, 期号: 12
作者:
Liu, Tingting
;
Chen, Yuhong
;
Wang, Haifeng
;
Zhang, Meiling
;
Yuan, Lihua
收藏
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浏览/下载:3/0
  |  
提交时间:2020/11/14
Calculations
Density functional theory
Electronic structure
Molecules
Adsorption energies
Adsorption site
First-principle study
First-principles calculation
Hydrogen storage capacities
Hydrogen storage properties
Numerical calculation
Storage performance
P-doped tubular g-C3N4 with surface carbon defects: Universal synthesis and enhanced visible-light photocatalytic hydrogen production
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2017, 卷号: 218, 页码: 664-671
作者:
Guo, Shien
;
Tang, Yunqi
;
Xie, Ying
;
Tian, Chungui
;
Feng, Qingmao
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  |  
浏览/下载:224/0
  |  
提交时间:2018/05/25
P-doped Tubular G-c3n4
Photocatalyst
Hydrogen Evolution
Carbon Defects
Density Functional Theory
Experimental and Theoretical Study of Deprotonation of DNA Adenine Cation Radical
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 664-670
作者:
Jie, Jia-long
;
Wang, Chen
;
Zhao, Hong-mei
;
Song, Di
;
Su, Hong-mei
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  |  
浏览/下载:145/0
  |  
提交时间:2019/04/09
Dna Adenine
Deprotonation Rate Constant
Activation Energy Barrier
Density Functional Theory Calculation
类金刚石碳薄膜多气氛摩擦学行为及摩擦机理研究
学位论文
北京: 中国科学院大学, 2017
作者:
师晶
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  |  
浏览/下载:35/0
  |  
提交时间:2018/01/09
类金刚石薄膜
类富勒烯
摩擦磨损机理
分子吸附
密度泛函
Diamond-like Carbon Film
Fullerene-like Structure
Tribological Mechanisms
Molecule Adsorption
Density Functional Theory Calculation
Half-Metallicity in Co-Doped WSe2 Nanoribbons
期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
作者:
Xu, Runzhang
;
Liu, Bilu
;
Zou, Xiaolong
;
Cheng, Hui-Ming
;
Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
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浏览/下载:22/0
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提交时间:2018/01/10
Half-metal
Transition-metal Dichalcogenides
Doping Spintronics
Density Functional Theory Calculations
Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
期刊论文
ADVANCED ELECTRONIC MATERIALS, 2017, 卷号: 3, 期号: 11
作者:
Nakamura, Yuma
;
Zhao, Tianqi
;
Xi, Jinyang
;
Shi, Wen
;
Wang, Dong
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  |  
浏览/下载:32/0
  |  
提交时间:2019/04/09
2d Materials
Carrier Mobility Calculations
Density Functional Perturbation Theory
Electron-phonon Couplings
Stanene
A parallel orbital-updating based plane-wave basis method for electronic structure calculations
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 卷号: 348, 页码: 482-492
作者:
Pan, Yan
;
Dai, Xiaoying
;
de Gironcoli, Stefano
;
Gong, Xin-Gao
;
Rignanese, Gian-Marco
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浏览/下载:13/0
  |  
提交时间:2018/07/30
Density functional theory
Electronic structure
Plane-wave
Parallel orbital-updating
Effects of Short-Range Order on the Magnetic and Mechanical Properties of FeCoNi(AlSi)(x) High Entropy Alloys
期刊论文
MDPI AG, 2017, 卷号: 7, 期号: 11, 页码: -
作者:
Feng, Wenqiang
;
Qi, Yang
;
Wang, Shaoqing
;
Feng, WQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
;
Feng, WQ (reprint author), Univ Sci & Technol Liaoning, Coll Sci, Anshan 114051, Peoples R China.
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  |  
浏览/下载:205/0
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提交时间:2018/01/10
High Entropy Alloys
Short-range Order
Monte Carlo Simulation
Density Functional Theory
Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations
期刊论文
ELSEVIER SCIENCE BV, 2017, 卷号: 139, 页码: 412-418
作者:
Li, Yue
;
Dai, Jianhong
;
Song, Yan
;
Yang, Rui
;
Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
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  |  
浏览/下载:19/0
  |  
提交时间:2018/01/10
Density Functional Theory
Ti2alnb
Oxygen Adsorption
Phase change performance assessment of salt mixtures for thermal energy storage material
期刊论文
INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2017, 卷号: 41, 期号: 13, 页码: 1855-1866
作者:
Zhu, F. Y.
;
Zhou, H. X.
;
Zhou, Y. Q.
;
Ge, H. W.
;
Fang, W. C.
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  |  
浏览/下载:27/0
  |  
提交时间:2018/06/20
Phase Change Material (Pcm)
Nucleating Agent
Supercooling Phenomena
Density Functional Theory
Molten Structure
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