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Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study 期刊论文
Journal of Physics: Condensed Matter, 2017, 卷号: 29, 期号: 45
Authors:  Wu,Tao;  Deng,Kaiming;  Deng,Weiqiao;  Lu,Ruifeng
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BNCx  carrier mobility  density functional theory  Boltzmann transport theory  nanoelectronics  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
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2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
Favorite  |  View/Download:47/0  |  Submit date:2017/12/20
2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 10, 页码: 1736-1748
Authors:  Huang, Chuan-Qi;  Li, Wei-Xue
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Magnetism  Surface Orientation  Molecule Adsorption  First-principles Theory  Electronic Structure  
Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 10, 页码: 1736-1748
Authors:  Huang, Chuan-Qi;  Li, Wei-Xue
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Magnetism  Surface Orientation  Molecule Adsorption  First-principles Theory  Electronic Structure  
Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction 期刊论文
NANO ENERGY, 2017, 卷号: 39, 页码: 1-8
Authors:  Liang, Suxia;  Qiao, Botao;  Song, Xuedan;  Hao, Ce;  Wang, Aiqin;  Zhang, Tao;  Shi, Yantao
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Single-atom Electrocatalysis  Photovoltaics  Counter Electrodes  Density Function Theory  
Catalytic ativities of single-atom catalysts for CO oxidation: Pti/FeOx vs. Fe-1/FeOx 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 9, 页码: 1566-1573
Authors:  Liang, Jinxia;  Yang, Xiaofeng;  Xu, Congqiao;  Zhang, Tao;  Li, Jun
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Single-atom Catalyst  Feox Substrate  Density Functional Theory  Heterogeneous Catalysis  Co Oxidation  
Catalytic ativities of single-atom catalysts for CO oxidation: Pti/FeOx vs. Fe-1/FeOx 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 9, 页码: 1566-1573
Authors:  Liang, Jinxia;  Yang, Xiaofeng;  Xu, Congqiao;  Zhang, Tao;  Li, Jun
Favorite  |  View/Download:32/0  |  Submit date:2017/12/20
Single-atom Catalyst  Feox Substrate  Density Functional Theory  Heterogeneous Catalysis  Co Oxidation