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科研机构
化学研究所 [54]
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期刊论文 [54]
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2018 [2]
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物理化学 [1]
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专题:化学研究所
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Exploiting aggregation induced emission and twisted intramolecular charge transfer in a BODIPY dye for selective sensing of fluoride in aqueous medium and living cells
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 358, 页码: 274-283
作者:
Che, Weilong
;
Li, Guangfu
;
Zhang, Jianxu
;
Geng, Yun
;
Xie, Zhigang
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2019/04/09
Aggregation-induced Emission
Tict
Fluorescent Probe
Bodipy
Dft
Cell Image
Distribution of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation
期刊论文
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 2018, 卷号: 22, 期号: 1-3, 页码: 165-172
作者:
Chen, Xin
;
Chen, Yuxiang
;
Bai, Ming
;
Wang, Chiming
;
Qi, Dongdong
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/04/09
Phthalocyanine
Yttrium
Double-decker
Unpaired Electron
Density Functional Calculations
Modeling sigma-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 10, 页码: 4841-4853
作者:
Hu, Lianrui
;
Chen, Kejuan
;
Chen, Hui
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2018/07/03
Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 177-186
作者:
Zhang, Lijuan
;
Li, Dazhi
;
Cheng, Min
;
Du, Yikui
;
Zhu, Qihe
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2018/04/10
3-fluoro-n-methylaniline
Ar Cluster
Rempi
Mati
Binding Energy
Dft-d
Electronic coupling in cyclometalated ruthenium complexes
期刊论文
COORDINATION CHEMISTRY REVIEWS, 2016, 卷号: 312, 页码: 22-40
作者:
Zhong, Yu-Wu
;
Gong, Zhong-Liang
;
Shao, Jiang-Yang
;
Yao, Jiannian
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2017/01/23
Mixed-valence compounds
Cyclometalated ruthenium
Electrochemistry
Near-infrared electrochromism
Electron transfer
Excited-state localization and energy transfer in pyrene core dendrimers with fluorene/carbazole as the dendrons and acetylene as the linkages
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 5, 页码: 4134-4143
作者:
Yan, Linyin
;
Wan, Yan
;
Xia, Andong
;
Lin, Sheng Hien
;
Huang, Ran
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2016/05/03
DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?
期刊论文
CHEMPHYSCHEM, 2016, 卷号: 17, 期号: 1, 页码: 119-127
作者:
Sun, Yihua
;
Chen, Hui
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2016/03/14
ab initio calculations
density functional theory calculations
homogeneous catalysis
hydrogenation
iridium
A colour-tunable chiral AIEgen: reversible coordination, enantiomer discrimination and morphology visualization
期刊论文
CHEMICAL SCIENCE, 2016, 卷号: 7, 期号: 9, 页码: 6106-6114
作者:
Roose, Jesse
;
Leung, Anakin Chun Sing
;
Wang, Jia
;
Peng, Qian
;
Sung, Herman H. -Y.
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2016/12/29
Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 卷号: 11, 期号: 10, 页码: 4601-4614
作者:
Hu, Lianrui
;
Chen, Hui
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2015/11/17
Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies
期刊论文
MACROMOLECULAR CHEMISTRY AND PHYSICS, 2015, 卷号: 216, 期号: 10, 页码: 1125-1133
作者:
Yang, Wenhong
;
Yi, Jun
;
Sun, Wen-Hua
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2015/10/29
effective net charge
energy difference
HOMO-LUMO energy gap
reaction activity
spin state
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