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科研机构
大连化学物理研究所 [44]
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期刊论文 [37]
会议论文 [7]
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2019 [3]
2018 [8]
2017 [8]
2016 [3]
2015 [5]
2014 [3]
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物理化学 [7]
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Dynamic Excited-State Intramolecular Proton Transfer Mechanisms of Two Novel 3-Hydroxyflavone-Based Chromophores in Two Different Surroundings
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 18, 页码: 3937-3948
作者:
Hao, Jiaojiao
;
Yang, Yang
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浏览/下载:37/0
  |  
提交时间:2019/06/25
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
作者:
Hao, Jiaojiao
;
Yang, Yang
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  |  
浏览/下载:36/0
  |  
提交时间:2019/06/20
double
ESIPT mechanism
intramolecular hydrogen bond
single
TDDFT
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
作者:
Hao, Jiaojiao
;
Yang, Yang
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  |  
浏览/下载:42/0
  |  
提交时间:2019/05/08
Double
Esipt mechanism
Intramolecular hydrogen bond
Single
Tddft
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
作者:
Wang, Yusheng
;
Yang, Guang
;
Zhang, Qiaoli
;
Song, Xiaoyan
;
Yang, Dapeng
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  |  
浏览/下载:23/0
  |  
提交时间:2019/06/20
Hydrogen bond
Charge density difference
ESIPT
Potential energy curves
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
作者:
Cheng, Shi-Bo
;
Huang, Jin-Dou
;
Zhao, Jinfeng
;
Yu, Kun
;
Huang, Xiaohua
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  |  
浏览/下载:37/0
  |  
提交时间:2019/06/20
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
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
作者:
Wang, Yusheng
;
Yang, Guang
;
Zhang, Qiaoli
;
Song, Xiaoyan
;
Yang, Dapeng
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2019/05/08
Hydrogen bond
Charge density difference
Esipt
Potential energy curves
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
作者:
Huang, Jin-Dou
;
Zhao, Jinfeng
;
Yu, Kun
;
Huang, Xiaohua
;
Cheng, Shi-Bo
收藏
  |  
浏览/下载:64/0
  |  
提交时间:2019/05/08
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
Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system
期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2018, 卷号: 65, 期号: 11, 页码: 1326-1332
作者:
Wang, Yusheng
;
Yang, Guang
;
Jia, Min
;
Song, Xiaoyan
;
Yang, Dapeng
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/06/20
charge redistribution
ESIPT
hydrogen bond
transition state
Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system
期刊论文
Journal of the chinese chemical society, 2018, 卷号: 65, 期号: 11, 页码: 1326-1332
作者:
Wang, Yusheng
;
Yang, Guang
;
Jia, Min
;
Song, Xiaoyan
;
Yang, Dapeng
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2019/05/08
Charge redistribution
Esipt
Hydrogen bond
Transition state
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
作者:
Wei, Qiang
;
Wang, Jiyu
;
Zhao, Meiyu
;
Zhang, Meixia
;
Song, Yuzhi
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  |  
浏览/下载:36/0
  |  
提交时间:2019/06/20
Proton Transfer
Intramolecular Hydrogen Bond
Pes
Frontier Molecular Orbital
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