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河南大学 [14]
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期刊论文 [16]
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Benzimidazobenzothiazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes: A quantum-chemical TD-DFT study
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 卷号: 192, 页码: 297-303
作者:
Zhu, Qiuling[1]
;
Wen, Keke[2]
;
Feng, Songyan[3]
;
Guo, Xugeng[4]
;
Zhang, Jinglai[5]
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/12/23
TADF
TD-DFT
Singlet-triplet energy difference
Radiative decay rate
Spin-orbital coupling
The excited-state intramolecular proton transfer in N-H-type dye molecules with a seven-membered-ring intramolecular hydrogen bond: A theoretical insight
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 卷号: 191, 页码: 421-426
作者:
Yuan, Huijuan[1]
;
Feng, Songyan[2]
;
Wen, Keke[3]
;
Guo, Xugeng[4]
;
Zhang, Jinglai[5]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/23
ESIPT
TD-DFT
Topological analysis
Potential energy curve
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 页码: 12094-12106
作者:
Gan, Yanzhen
;
Yue, Ling
;
Guo, Xugeng
;
Zhu, Chaoyuan
;
Cao, Zexing
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/11/26
Tunable excited-state intramolecular proton transfer reactions with N-H or O-H as a proton donor: A theoretical investigation
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 187, 页码: 9-14
作者:
Li, Yuanyuan[1]
;
Wen, Keke[2]
;
Feng, Songyan[3]
;
Yuan, Huijuan[4]
;
An, Beibei[5]
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/23
ESIPT
Intramolecular hydrogen bond
DFT/TD-DFT
Topology analysis
A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 123-130
作者:
Yuan, Huijuan[1]
;
Feng, Songyan[2]
;
Wen, Keke[3]
;
Zhu, Qiuling[4]
;
An, Beibei[5]
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/23
ESIPT
TD-DFT
Photoisomerization
Fluorescence color
Potential energy surface
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 19, 页码: 12094-12106
作者:
Gan, Yanzhen[1]
;
Yue, Ling[2]
;
Guo, Xugeng[3]
;
Zhu, Chaoyuan[4]
;
Cao, Zexing[5]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/23
Theoretical insights into the ultrafast excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amide-based N-H center dot center dot center dot N hydrogen-bonding compounds
期刊论文
ORGANIC ELECTRONICS, 2017, 卷号: 45, 页码: 1-8
作者:
An, Beibei[1]
;
Feng, Songyan[2]
;
Wen, Keke[3]
;
Wu, Wenpeng[4]
;
Yuan, Huijuan[5]
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/12/23
ESIPT
DET
TD-DFF
Topological analysis
Potential energy surface
Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore
期刊论文
DYES AND PIGMENTS, 2017, 卷号: 141, 页码: 195-201
作者:
Zhu, Qiuling[1]
;
Wen, Keke[2]
;
Feng, Songyan[3]
;
Wu, Wenpeng[4]
;
An, Beibei[5]
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
ESIPT
DFT
TD-DFT
Topological analysis
Potential energy surface
Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 175, 页码: 36-42
作者:
An, Beibei[1]
;
Yuan, Huijuan[2]
;
Zhu, Qiuling[3]
;
Li, Yuanyuan[4]
;
Guo, Xugeng[5]
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/12/23
ESIPT
DFT/ID-DFT
Intramolecular hydrogen bond
Cis-trans isomerization
Potential energy curve
Computational studies on amino-type excited-state intramolecular proton transfer and subsequent cis-trans isomerisation reactions of three 2-(2 '-aminophenyl)benzothiazole derivatives
期刊论文
MOLECULAR PHYSICS, 2017, 卷号: 115, 期号: 3, 页码: 288-296
作者:
Zhu, Qiuling[1]
;
An, Beibei[2]
;
Yuan, Huijuan[3]
;
Li, Yuanyuan[4]
;
Guo, Xugeng[5]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/23
ESIPT
DFT/TD-DFT
intramolecular hydrogen bond
cis-trans isomerisation
potential energy curve
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