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Theoretical Study of the Oxidation of Methane to Methanol by the [(CuCuII)-Cu-II(mu-O)(2)Cu-III(7-N-Etppaz)](1+) Complex 期刊论文
INORGANIC CHEMISTRY, 2018, 卷号: 57, 期号: 6, 页码: 3261-3271
Authors:  Liu, Yan Fang;  Du, Likai
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Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens 期刊论文
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES, 2017, 卷号: 16, 期号: 2, 页码: 211-219
Authors:  Liu, Fang;  Du, Likai;  Lan, Zhenggang;  Gao, Jun
Favorite  |  View/Download:91/0  |  Submit date:2017/06/21
Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 卷号: 120, 期号: 27, 页码: 6721-6729
Authors:  Du, Likai;  Geng, Cuihuan;  Zhang, Dongju;  Lan, Zhenggang;  Liu, Chengbu
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Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 卷号: 116, 期号: 9, 页码: 710-717
Authors:  Liu, Fang;  Du, Likai;  Zhang, Dongju;  Gao, Jun
Favorite  |  View/Download:116/0  |  Submit date:2016/07/12
Potential Energy Surface  Halogen Center Dot Center Dot Center Dot Halogen Interactions  Density Functional Theory  Anisotropic Distortion  Benchmark Studies  
Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 11, 页码: 7641-7650
Authors:  Du, Likai;  Lan, Zhenggang
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Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase 期刊论文
CATALYSIS SCIENCE & TECHNOLOGY, 2016, 卷号: 6, 期号: 1, 页码: 73-80
Authors:  Li, Yanwei;  Zhang, Ruiming;  Du, Likai;  Zhang, Qingzhu;  Wang, Wenxing
Favorite  |  View/Download:148/0  |  Submit date:2016/02/01
Theoretical Analysis of Excited States and Energy Transfer Mechanism in Conjugated Dendrimers (vol 36, pg 151, 2015) 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 卷号: 36, 期号: 29, 页码: 2208-2208
Authors:  Huang, Jing;  Du, Likai;  Hu, Deping;  Lan, Zhenggang
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Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 期号: 27, 页码: 6937-6948
Authors:  Wang, Jun;  Huang, Jing;  Du, Likai;  Lan, Zhenggang
Favorite  |  View/Download:170/0  |  Submit date:2015/11/02
Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 卷号: 119, 期号: 16, 页码: 8417-8430
Authors:  Liu, Yan Fang;  Guan, Jing;  Hu, Deping;  Du, Likai;  Sun, Hao;  Gao, Jun;  Zhao, Jin;  Lan, Zhenggang
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Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn-Teller Effect 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 卷号: 119, 期号: 14, 页码: 7578-7589
Authors:  Huang, Jing;  Du, Likai;  Wang, Jun;  Lan, Zhenggang
Favorite  |  View/Download:142/0  |  Submit date:2015/11/02