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First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111) 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2014, 卷号: 35, 期号: 12, 页码: 1937-1943
Authors:  Ding, Wuchen;  Li, Weixue
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Nitrogen Oxide Reduction  Single Atom  Single Transition Metal Atom/ceria  Cleavage  Density Functional Theory Plus u  
Supported Single Pt-1/Au-1 Atoms for Methanol Steam Reforming 期刊论文
ACS CATALYSIS, 2014, 卷号: 4, 期号: 11, 页码: 3886-3890
Authors:  Gu, Xiang-Kui;  Qiao, Botao;  Huang, Chuan-Qi;  Ding, Wu-Chen;  Sun, Keju;  Zhan, Ensheng;  Zhang, Tao;  Liu, Jingyue;  Li, Wei-Xue
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Single Atom Catalysis  Methnaol Steam Reforming  Density Functional Theory  Electron Microscopy Activity Selectivity  
Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n <= 6, m <= 14) in 5(12)6(2) and 5(12)6(4) Water Cavities by Density Functional Theory Calculations 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2014, 卷号: 30, 期号: 8, 页码: 1437-1446
Authors:  Cao Xiao-Xiao;  Su Yan;  Zhao Ji-Jun;  Liu Chang-Ling;  Zhou Pan-Wang
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Density Functional Theory Calculation  Hydrate  Alkane  Stability  Raman Spectrum  
A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 页码: 131-137
Authors:  Wang, Dandan;  Lu, Rui;  Yuan, Minghu;  Fu, Aiping;  Chu, Tianshu
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The Time-dependent Density Functional Theory  Hydrogen Bonding Dynamics  Hydrogen-bonding Strengthening And Weakening  Excited State  Spectral Shift  Photoexcitation  
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 页码: 67-72
Authors:  Chai, Shuo;  Cong, Shu-Lin
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Twisted Intramolecular Charge Transfer  Intermolecular Hydrogen Bond  Excited State Dynamics  Time-dependent Density Functional Theory  
Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1034, 页码: 80-84
Authors:  Chai, Shuo;  Cong, Shu-Lin
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Excited State Intramolecular Proton Transfer  Hydrogen Bond  Substituent Effect  Time-dependent Density Functional Theory  
Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1031, 期号: 1, 页码: 13-21
Authors:  Gao, Ai-Hua;  Li, Bin;  Zhang, Pei-Yu;  Liu, Jianyong;  Liu JY(刘建勇)
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Azobenzene  Bridged Azobenzene  Surface Hopping Method  Dynamics Simulations  Zhu-nakamura Theory  
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1028, 页码: 87-91
Authors:  Hou, Chunyuan
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Density Functional Theory  Hydrogen Bond  Norathyriol  Antioxidant  B3lyp  Mechanism  
The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 卷号: 35, 期号: 2, 页码: 109-120
Authors:  Zhou, Panwang;  Liu, Jianyong;  Han, Keli;  He, Guozhong;  Han KL(韩克利)
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Spin-flip Density Functional Theory  Photoisomerization  Psb3  Psb11