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Biscaesalmins A and B from Caesalpinia minax, highly oxidized dimeric cassane diterpenoids as interleukin-1 beta inhibitors
期刊论文
CHINESE CHEMICAL LETTERS, 2021, 卷号: 32, 期号: 4, 页码: 1475-1479
作者:
Xu, Yunshao
;
Zhang, Tian
;
Feng, Lu
;
Feng, Zheling
;
Zhang, Qingwen
收藏
  |  
浏览/下载:58/0
  |  
提交时间:2021/08/17
Caesalpinia minax
IL-1 beta
Dimeric cassane diterpenoids
NLRP3
TD-DFT
Lycodine-type alkaloids from Lycopodiastrum casuarinoides and their acetylcholinesterase inhibitory activity
期刊论文
FITOTERAPIA, 2019, 卷号: 139, 页码: 7
作者:
Feng, Zheling
;
Chen, Shixin
;
Wang, Wei
;
Feng, Lu
;
Dong, Yanyan
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2020/07/01
Lycopodiastrum casuarinoides
Lycopodiaceae
Lycodine-type alkaloids
TD-DFT
ECD
TDDFT investigation on the solvent effect of methanol on the electronic structure and luminescence of metal organic framework CdL2
期刊论文
CHEMICAL PHYSICS, 2019, 卷号: 523, 页码: 70-74
作者:
Deng, Tianyu
;
Hong, Pan
;
Hao, Ce
;
Fu, Yao
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/02
Strengthening of hydrogen bond
Fluorescent lifetime
(TD)DFT
Solvent effect
LLCT
Theoretical study of high-efficiency organic dyes with the introduction of different auxiliary heterocyclic acceptors based on IQ1 toward dye-sensitized solar cells
期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019, 卷号: 86, 页码: 170-178
作者:
Xu, Yongxin[1]
;
Li, Minjie[2]
;
Fu, Yan[3]
;
Lu, Tian[4]
;
Hu, Yanni[5]
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  |  
浏览/下载:29/0
  |  
提交时间:2019/04/22
Sensitizers
DFT/TD-OFT
Photoelectronic properties
Absorption spectra
D-A-pi-A structures
Chiral Modulation from Molecular to Macroscopic levels by synthetic chiral-amide-bonded porphyrin dimers
期刊论文
DYES AND PIGMENTS, 2019, 卷号: 171
作者:
Liang, Xu
;
Qin, Mingfeng
;
Zhang, Xiaomei
;
Mack, John
;
Soy, Rodah C.
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/11
Porphyrin dimer
Molecular chirality
Self-assembly
TD-DFT calculations
A probe into underlying factors affecting utrafast charge transfer at Donor/IDIC interface of all-small-molecule nonfullerene organic solar cells
期刊论文
Journal of Photochemistry and Photobiology A: Chemistry, 2019, 卷号: Vol.375, 页码: 1-8
作者:
Zhi-Wen Zhao
;
Ying-Chen Duan
;
Qing-Qing Pan
;
Ying Gao
;
Yong Wu
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  |  
浏览/下载:23/0
  |  
提交时间:2019/12/17
Nonfullerene
organic
solar
cells
Charge
transfer
process
MD
simulation
Range-separation
parameter
DFT/TD-DFT
Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations
期刊论文
2019, 卷号: 383
作者:
Wang, Qungui
;
Zeng, Zhaoyi
;
Chen, Xiangrong
;
Liu, Qian
;
Xu, Ming
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  |  
浏览/下载:12/0
  |  
提交时间:2019/12/20
Non-fullerene acceptor
BHJ polymer solar cells
Charge separation/recombination
Exciton binding energy
DFT/TD-DFT
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
Porphyrin dimers with a bridging chiral amide-bonded benzo-moiety: Influence of positional isomerism on the molecular chirality
期刊论文
DYES AND PIGMENTS, 2018, 卷号: 154, 页码: 229-233
作者:
Liang, Xu[1]
;
Qin, Mingfeng[2]
;
Zhou, Lin[3]
;
Liu, Tingting[4]
;
Li, Minzhi[5]
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/12/24
Porphyrin dimer
Molecular chirality
Electronic structure
TD-DFT calculation
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