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大连化学物理研究所 [27]
大连理工大学 [2]
山东大学 [2]
辽宁师范大学 [2]
武汉理工大学 [2]
南华大学 [1]
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期刊论文 [42]
会议论文 [1]
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2020 [1]
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Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds
期刊论文
WATER RESEARCH, 2020, 卷号: 185, 页码: 1-12
作者:
Chen, Bingya
;
Zhang, Chenyang
;
Zhao, Yanmei
;
Wang, Dongsheng
;
Korshin, Gregory, V
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浏览/下载:15/0
  |  
提交时间:2021/09/14
Chlorination
Differential absorbance spectra
Disinfection byproducts
Electronic transition
Natural organic matter
Frontier molecular orbital theory
Investigation on the excited state intramolecular proton transfer process for the novel 2-(3,5-dichloro-2-hydroxy-phenyl)-benzooxazole-5-carboxylicacid system
期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 10, 页码: 9
作者:
Gao, Haiyan
;
Yang, Xiaohui
;
Zhang, Tianjie
;
Yang, Dapeng
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浏览/下载:85/0
  |  
提交时间:2019/12/02
charge density differences
charge redistribution
ESIPT
frontier molecular orbital
intramolecular hydrogen bond
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
作者:
Song, Xiaoyan
;
Zhang, Tianjie
;
Zhang, Qiaoli
;
Yang, Dapeng
;
Yang, Guang
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  |  
浏览/下载:54/0
  |  
提交时间:2019/06/20
Dual intramolecular hydrogen bonds
Steady state spectra
Infrared vibrational spectra
Frontier molecular orbital
Charge density difference
Potential energy surface
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
作者:
Yang, Dapeng
;
Yang, Guang
;
Jia, Min
;
Song, Xiaoyan
;
Zhang, Qiaoli
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  |  
浏览/下载:70/0
  |  
提交时间:2019/05/08
Dual intramolecular hydrogen bonds
Steady state spectra
Infrared vibrational spectra
Frontier molecular orbital
Charge density difference
Potential energy surface
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore
期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 1, 页码: 56-61
作者:
Yang, Dapeng
;
Gao, Haiyan
;
Yang, Guang
;
Jia, Min
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2019/06/20
frontier molecular orbital
infrared spectra
intramolecular hydrogen bond
potential energy curves
proton transfer
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore
期刊论文
Journal of the chinese chemical society, 2019, 卷号: 66, 期号: 1, 页码: 56-61
作者:
Gao, Haiyan
;
Yang, Guang
;
Jia, Min
;
Song, Xiaoyan
;
Zhang, Qiaoli
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2019/05/08
Frontier molecular orbital
Infrared spectra
Intramolecular hydrogen bond
Potential energy curves
Proton transfer
Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches
期刊论文
OPTICAL AND QUANTUM ELECTRONICS, 2019, 卷号: 51, 期号: 10
作者:
Ali, Usman
;
Javed, Ayesha
;
Amanullah
;
Shoaib, Muhammad
;
Kashif, Muhammad
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/11
Frontier molecular orbitals
Di-flouro substituted benzene ring
Absorption bands
% RD
Transition dipole moment
Photoinduced excited state dynamical behavior and ESIPT mechanism for 2-(2-hydroxy-3,5-dimethyl-phenyl)-benzooxazole-5-carboxylicacid molecule
期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 730, 页码: 485-490
作者:
Zhang, Qiaoli
;
Yang, Xiaohui
;
Yang, Dapeng
;
Cheng, Shibo
收藏
  |  
浏览/下载:5/0
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提交时间:2019/12/11
Intramolecular hydrogen bond
ESIPT
Charge transfer
Frontier molecular
orbital
Potential energy barrier
1D Nanoconfined Ordered-Assembly Reaction
期刊论文
ADVANCED MATERIALS INTERFACES, 2019, 卷号: 6
作者:
Liu, Shijie
;
Zhang, Xiqi
;
Jiang, Lei
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  |  
浏览/下载:59/0
  |  
提交时间:2019/12/30
frontier molecular orbital theory
nanochannels
nanoconfinement
ordered-assembly reaction
quantum-confined superfluid
A series of blue-green-yellow-red emitting Cu(I) complexes: Molecular structure and photophysical performance
期刊论文
Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 2019, 卷号: 223, 页码: 8
作者:
L.M.Zhang
;
Q.H.Zuo
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浏览/下载:0/0
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提交时间:2020/08/24
Phosphorescent Cu(I),Molecular structure,Conjugation plane,Frontier,molecular orbitals,ligand,photosensitizers,emission,Spectroscopy
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