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大连化学物理研究所 [23]
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期刊论文 [238]
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Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:
Zhou, Panwang
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浏览/下载:24/0
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提交时间:2019/06/20
ADC(2)
cyanine dyes
rhodamine dyes
TDDFT
XMCQDPT2
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory
期刊论文
International journal of quantum chemistry, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:
Zhou, Panwang
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  |  
浏览/下载:40/0
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提交时间:2019/05/08
Adc(2)
Cyanine dyes
Rhodamine dyes
Tddft
Xmcqdpt2
A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 282-289
作者:
Yang, Yanqiang
;
Ma, Yinhua
;
Zhao, Jinfeng
;
Liu, Jianyong
;
Chu, Tianshu
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  |  
浏览/下载:120/0
  |  
提交时间:2019/06/20
Binding model
Time-dependent density functional theory
Weak interactions
TNP sensing
Photoinduced electron transfer
Binding energy
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
Rapid fabrication of SnO2 nanoparticle photocatalyst: computational understanding and photocatalytic degradation of organic dye
期刊论文
INORGANIC CHEMISTRY FRONTIERS, 2018, 卷号: 5, 期号: 12, 页码: 11
作者:
Li, Yuanyuan
;
Yang, Qimei
;
Wang, Zhongming
;
Wang, Guoyu
;
Zhang, Bin
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浏览/下载:38/0
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提交时间:2019/01/17
DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde
期刊论文
MOLECULAR CATALYSIS, 2018, 卷号: 460, 页码: 83-86
作者:
Sun, XY
;
Han, P
;
Li, PP
;
Li, B
;
Zhao, Z
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浏览/下载:30/0
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提交时间:2018/12/25
Active site
DFT
Molybdenum oxide
Selective oxidation
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
A binding model study on tnp fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid
期刊论文
Journal of photochemistry and photobiology a-chemistry, 2018, 卷号: 367, 页码: 282-289
作者:
Ma, Yinhua
;
Zhao, Jinfeng
;
Liu, Jianyong
;
Yang, Yanqiang
;
Chu, Tianshu
收藏
  |  
浏览/下载:141/0
  |  
提交时间:2019/05/08
Binding model
Time-dependent density functional theory
Weak interactions
Tnp sensing
Photoinduced electron transfer
Binding energy
DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde
期刊论文
MOLECULAR CATALYSIS, 2018, 卷号: 460, 页码: 83-86
作者:
Sun, XiaoYing
;
Han, Peng
;
Li, PeiPei
;
Li, Bo
;
Zhao, Zhen
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2021/02/02
Active site
DFT
Molybdenum oxide
Selective oxidation
DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde
期刊论文
MOLECULAR CATALYSIS, 2018, 卷号: 460, 页码: 83-86
作者:
Sun, XiaoYing
;
Han, Peng
;
Li, PeiPei
;
Li, Bo
;
Zhao, Zhen
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2021/02/02
Active site
DFT
Molybdenum oxide
Selective oxidation
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