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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.
Favorite  |  View/Download:31/0  |  Submit date:2017/12/19
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:37/0  |  Submit date:2017/12/20
2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
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
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Single-atom Catalyst  Feox Substrate  Density Functional Theory  Heterogeneous Catalysis  Co Oxidation  
Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study 期刊论文
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2017, 卷号: 27, 页码: 923-933
Authors:  Zhang, Hang;  Zhou, Can-Hua;  Liu, Dong;  Li, Guang-Yue
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Coordination Polymer  Ligand-to-ligand Charge Transfer  Density Functional Theory  Frontier Molecular Orbital  Fluorescence  
Confined catalysis under two-dimensional materials 期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2017, 卷号: 114, 页码: 5930-5934
Authors:  Li, Haobo;  Xiao, Jianping;  Fu, Qiang;  Bao, Xinhe
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Confined Catalysis  Two-dimensional Materials  Density Functional Theory  Oxygen Reduction Reaction  Graphene  
Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism? 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2017, 卷号: 136, 期号: 5
Authors:  Lu, Meiheng;  Yang, Yunfan;  Chu, Tianshu
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Excited-state Intramolecular Double-proton Transfer  Time-dependent Density Functional Theory  Stepwise Mechanism  Hydrogen Bond Strengthening  
The optimization, kinetics and mechanism of m-cresol degradation via catalytic wet peroxide oxidation with sludge-derived carbon catalyst 期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2017, 卷号: 326, 页码: 36-46
Authors:  Wang, Yamin;  Wei, Huangzhao;  Zhao, Ying;  Sun, Wenjing;  Sun, Chenglin
Favorite  |  View/Download:15/0  |  Submit date:2017/10/29
Sludge-derived Carbon Catalyst  Catalytic Wet Peroxide Oxidation  Response Surface Methodology  Kinetics  Density Functional Theory