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期刊论文 [29]
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Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4
作者:
Xu, Peng
;
Zhang, Cai-Rong
;
Wang, Wei
;
Gong, Ji-Jun
;
Liu, Zi-Jiang
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/11/15
excited states
ab initio
density functional theory
donor-acceptor complexes
charge transfer
The nature of the multicenter bonding in π-[TCNE]22− dimer: 4c/2e, 12c/2e, or 20c/2e?
期刊论文
RSC Advances, 2017, 卷号: Vol.7 No.78, 页码: 49526-49531
作者:
Longjiu Cheng
;
Yujie Cui
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  |  
浏览/下载:8/0
  |  
提交时间:2019/04/22
The nature of the multicenter bonding in pi-[TCNE](2)(2-) dimer: 4c/2e, 12c/2e, or 20c/2e?
期刊论文
RSC ADVANCES, 2017, 卷号: Vol.7 No.78, 页码: 49526-49531
作者:
Cui,Yujie
;
Cheng,Longjiu
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  |  
浏览/下载:3/0
  |  
提交时间:2019/04/22
PHENALENYL RADICAL DIMERS
ROOM-TEMPERATURE
ELECTRON DELOCALIZATION
OPTICAL-TRANSITIONS
PHYSICAL-PROPERTIES
CRYSTAL-STRUCTURE
LONG BONDS
PI-DIMER
2-ELECTRON
STABILITY
Application of Near-IR Absorption Porphyrin Dyes Derived from Click Chemistry as Third-Order Nonlinear Optical Materials
期刊论文
CHEMISTRYOPEN, 2016
Mi, Yongsheng
;
Liang, Pengxia
;
Yang, Zhou
;
Wang, Dong
;
Cao, Hui
;
He, Wanli
;
Yang, Huai
;
Yu, Lian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
Click reactions
near-infrared absorption
porphyrin derivatives
self-assembly
third-order nonlinear optical properties
2-PHOTON ABSORPTION
2+2 CYCLOADDITION
APPROXIMATION
SPECTROSCOPY
CHROMOPHORES
ENHANCEMENT
DERIVATIVES
BEHAVIOR
POLYMER
ALKYNES
Effects of Donor and Acceptor on Optoelectronic Performance for Porphyrin Derivatives: Nonlinear Optical Properties and Dye-sensitized Solar Cells
期刊论文
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2015
Mi Yongsheng
;
Liang Pengxia
;
Yang Zhou
;
Wang Dong
;
Cao Hui
;
He Wanli
;
Yang Huai
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
Porphyrin derivative
Click chemistry
Optoelectronic performance
Nonlinear optical property
Dye-sensitized solar cell
CHARGE-TRANSFER DYNAMICS
ABSORPTION
DESIGN
STATE
REFRACTION
COMPLEXES
DYADS
Energy level tunable pre-click functionalization of [60]fullerene for nonlinear optics
期刊论文
tetrahedron, 2014
Zhang, Wan-Shu
;
Wang, Dong
;
Cao, Hui
;
Yang, Huai
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  |  
浏览/下载:1/0
  |  
提交时间:2015/11/11
Efficient modification of pyrene-derivative featuring third-order nonlinear optics via the click post-functionalization
期刊论文
四面体通讯, 2013
Jin, Zhaokui
;
Wang, Dong
;
Wang, Xiangke
;
Liang, Pengxia
;
Mi, Yongsheng
;
Yang, Huai
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
Click chemistry
[2+2] Cycloaddition
Donor-acceptor systems
Pyrene derivative
Third-order nonlinear optical
Hydroxide-Initiated Conversion of Aromatic Nitriles to Imidazolines: Fullerenes vs TCNE
期刊论文
organic letters, 2013, 卷号: 15, 期号: 18, 页码: 4646-4649
Hou HL
;
Li ZJ
;
Li SH
;
Chen S
;
Gao X
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2014/04/15
C-60
CHEMISTRY
C-70
TETRACYANOETHYLENE
DERIVATIVES
FULLEROOXAZOLES
OXAZOLINATION
ADDITIONS
ANIONS
DIMERS
First principle study of the interaction and charge transfer between graphene and organic molecules
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 56, 页码: 79-84
作者:
Chi M(迟美)
;
Zhao YP(赵亚溥)
;
Zhao, YP
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  |  
浏览/下载:12/0
  |  
提交时间:2013/01/18
First principle study
Graphene
Organic molecules
Adsorption
Epitaxial Graphene
Suspended Graphene
Gas
The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation
期刊论文
SURFACE SCIENCE, 2012, 卷号: 606, 期号: 3-4, 页码: 523
Cai, YX
;
Wu, XX
;
Liu, HJ
;
Fu, WC
;
Liu, Q
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  |  
浏览/下载:17/0
  |  
提交时间:2013/09/23
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
NANOSTRUCTURES
METALS
TEMPERATURE
NANOMESH
SURFACES
POINTS
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