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Chabazite Architecture Dominates the Structure of SAPO-34's Surface Methoxy Species 期刊论文
CATALYSIS LETTERS, 2019, 卷号: 149, 期号: 8, 页码: 2104-2109
Authors:  Zang, Kailu;  Zhang, Wenna;  Huang, Jindou;  Feng, Pei
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Zeolites  Reaction intermediates  Density functional theory  Methanol-to-olefins  SAPO-34  Surface methoxy species  Chabazite architecture  Steric hindrance  
Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials 期刊论文
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2018, 卷号: 74, 页码: 705-711
Authors:  Huang, Jin-Dou;  Zhao, Jinfeng;  Yu, Kun;  Huang, Xiaohua;  Cheng, Shi-Bo;  Ma, Huipeng
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indeno[1,2-b] fluorene-6,12-dione-based molecules  intrinsic hole mobility  intrinsic electron mobility  electronic spectra  density functional theory (DFT)  structure-function relationship  
Glutathione sensing mechanism of a fluorescent probe: Excited state intramolecular proton transfer and photoinduced electron transfer 期刊论文
JOURNAL OF LUMINESCENCE, 2018, 卷号: 204, 页码: 642-648
Authors:  Li, Yang;  Zhao, Jin-Feng;  Chu, Tian-Shu
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Fluorescent probe  Density functional theory  Excited state intramolecular proton transfer  Photoinduced electron transfer  Intramolecular charge transfer  
A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid 期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 282-289
Authors:  Ma, Yinhua;  Zhao, Jinfeng;  Liu, Jianyong;  Yang, Yanqiang;  Chu, Tianshu
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Binding model  Time-dependent density functional theory  Weak interactions  TNP sensing  Photoinduced electron transfer  Binding energy  
Mechanism and transfer behavior of ions in Nafion membranes under alkaline media 期刊论文
JOURNAL OF MEMBRANE SCIENCE, 2018, 卷号: 566, 页码: 8-14
Authors:  Hu, Jing;  Zhang, Huamin;  Xu, Wenbin;  Yuan, Zhizhang;  Li, Xianfeng
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Nafion membrane  Ion transfer mechanism  Density functional theory-based simulation  Zinc iron flow battery  
A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation 期刊论文
NANO RESEARCH, 2018, 卷号: 11, 期号: 3, 页码: 1599-1611
Authors:  Liang, Jinxia;  Yu, Qi;  Yang, Xiaofeng;  Zhang, Tao;  Li, Jun
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Single-atom Catalyst  M-1/feox  Density Functional Theory  Heterogeneous Catalysis  
Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 2, 页码: 1510-1519
Authors:  Gao, Dunfeng;  Zhou, Hu;  Cai, Fan;  Wang, Jianguo;  Wang, Guoxiong;  Bao, Xinhe
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Electrochemical Co2 Reduction Reaction  Pd-containing Nanostructures  Active Site  Active Phase Transformation  Bimetallic Catalysts  Electrochemical Promotion Of Catalysis  Coupled Thermo- And Electrocatalysis  Density Functional Theory Calculations  
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.
Favorite  |  View/Download:32/0  |  Submit date:2017/12/19
Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients