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Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 4, 页码: 371-376
Authors:  Zhang, Tianjie;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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ESIPT  intramolecular hydrogen bond  IR spectra  MOs  potential energy curves  
Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164
Authors:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
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Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface  
The theoretical study about the ESIPT mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: Single or double? 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8
Authors:  Hao, Jiaojiao;  Yang, Yang
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double  ESIPT mechanism  intramolecular hydrogen bond  single  TDDFT  
Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
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charge density difference  charge redistribution  ESIPT  intramolecular hydrogen bond  
Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1817-1823
Authors:  Wang, Yusheng;  Yang, Guang;  Zhang, Qiaoli;  Song, Xiaoyan;  Yang, Dapeng
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Hydrogen bond  Charge density difference  ESIPT  Potential energy curves  
Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1767-1773
Authors:  Zhang, Qiaoli;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhao, Jinfeng
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Intramolecular hydrogen bond  Frontier molecular orbital  Charge density difference  Excited state proton transfer  Transition state  
Development of Nb35Mo5Ti30Ni30 alloy membrane for hydrogen separation applications 期刊论文
JOURNAL OF MEMBRANE SCIENCE, 2018, 卷号: 553, 页码: 171-179
Authors:  Liu, Dongmei;  Li, Xinzhong;  Geng, Huiyuan;  Chen, Ruirun;  Rettenmayr, Markus;  Su, Yanqing;  Li, Hui;  Guo, Jingjie;  Fu, Hengzhi
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Hydrogen Separation  Membrane  Nb35mo5ti30ni30 Alloy  
Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP) 期刊论文
CHEMICAL PHYSICS, 2018, 卷号: 501, 页码: 53-59
Authors:  Hao, Jiaojiao;  Yang, Yang
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Esipt  Tddft  Intramolecular Hydrogen Bond  Potential Energy Surfaces  Proton Transfer Mechanism  
A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids 期刊论文
MOLECULES, 2018, 卷号: 23, 期号: 1
Authors:  Chu, Huiying;  Peng, Xiangda;  Li, Yan;  Zhang, Yuebin;  Li, Guohui
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Lipid Polarizable Force Field  Dmpg  Pops  
Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2017, 卷号: 23, 期号: 70, 页码: 17775-17787
Authors:  Li, Min;  Wu, Haipeng;  Yang, Qi;  Ke, Hongshan;  Yin, Bing;  Shi, Quan;  Wang, Wenyuan;  Wei, Qing;  Xie, Gang;  Chen, Sanping
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Dysprosium  Magnetic Relaxation  Schiff Base Ligands  Single-ion Magnets  Superparamagnetic Behavior