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A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I 期刊论文
CANADIAN JOURNAL OF CHEMISTRY, 2018, 卷号: 96, 期号: 1, 页码: 83-88
Authors:  Wei, Qiang;  Wang, Jiyu;  Zhao, Meiyu;  Zhang, Meixia;  Song, Yuzhi;  Song, Peng
Favorite  |  View/Download:6/0  |  Submit date:2019/06/20
Proton Transfer  Intramolecular Hydrogen Bond  Pes  Frontier Molecular Orbital  
Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores 期刊论文
JOURNAL OF CLUSTER SCIENCE, 2017, 卷号: 28, 页码: 1191-1200
Authors:  Zhang, Meixia;  Zhou, Qiao;  Zhang, Mengru;  Dai, Yumei;  Song, Peng;  Jiang, Yi
Favorite  |  View/Download:14/0  |  Submit date:2017/10/29
Frontier Molecular Orbitals  Esipt  Electronic Spectra  Potential Energy Curves  
Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents 期刊论文
JOURNAL OF LUMINESCENCE, 2017, 卷号: 183, 页码: 7-12
Authors:  Wei, Qiang;  Zhou, Qiao;  Zhao, Meiyu;  Zhang, Meixia;  Song, Peng
Favorite  |  View/Download:31/0  |  Submit date:2017/10/29
Esipt  Solvent Effect  Ir Vibrational Spectra  Mos  Potential Energy Curves  
Detailed theoretical investigation on ESIPT process of pigment yellow 101 期刊论文
RSC ADVANCES, 2016, 卷号: 6, 期号: 64, 页码: 59389-59394
Authors:  Zhang, Meixia;  Zhou, Qiao;  Du, Can;  Ding, Yong;  Song, Peng
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20
Theoretical Studies on the Folding Mechanisms for Different DNA G-quadruplexes 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 123-141
Authors:  Wu, Xue;  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Fu, Ting;  Zhao, Meixia;  Zhang, Depeng;  Liu, Jiahui;  Shen, Hujun;  Xiu, Zhilong;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:59/0  |  Submit date:2015/11/17
G-quadruplex  Go-model  Fold  
Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 187-203
Authors:  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Chu, Huiying;  Shen, Hujun;  Zhang, Depeng;  Zhao, Meixia;  Liu, Jiahui;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:69/0  |  Submit date:2015/11/17
Dna Base Pairs  Intercalators Methylene Blue Trihydrate  Quantum Mechanic Methods  Charge Density  
Folding Mechanisms of Trefoil Knot Proteins Studied by Molecular Dynamics Simulations and Go-model 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 93-110
Authors:  Wu, Xue;  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Fu, Ting;  Zhang, Depeng;  Zhao, Meixia;  Liu, Jiahui;  Shen, Hujun;  Xiu, Zhilong;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:85/0  |  Submit date:2015/11/17
Trefoil  Knot  High-temperature Unfolding  Go-model  Fold  
Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design 期刊论文
ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 卷号: 827, 页码: 19-32
Authors:  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Chu, Huiying;  Liu, Jiahui;  Zhao, Meixia;  Zhang, Depeng;  Mao, Yingchen;  Li, Beibei;  Ding, Yang;  Li, Guohui;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
Favorite  |  View/Download:73/0  |  Submit date:2015/11/17
Polarizable Force Field  Amoeba  Fluctuating Charge Model  Induced Point Dipole Model  Molecular Modeling