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科研机构
厦门大学 [14]
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期刊论文 [14]
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2014 [1]
2013 [1]
2012 [1]
2011 [2]
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2009 [3]
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专题:厦门大学
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On the Nature of Blueshifting Hydrogen Bonds
期刊论文
http://dx.doi.org/10.1002/chem.201402189, 2014
Mo, Yirong
;
Wang, Changwei
;
Guan, Liangyu
;
Braida, Benoit
;
Hiberty, Philippe C.
;
Wu, Wei
;
莫亦荣
;
吴玮
收藏
  |  
浏览/下载:121/0
  |  
提交时间:2015/07/22
CENTER-DOT-O
ENERGY DECOMPOSITION ANALYSIS
LOCALIZED MOLECULAR-ORBITALS
GROUP-FUNCTION APPROXIMATION
DENSITY-FUNCTIONAL THEORY
UNUSUAL INTENSITY CHANGES
INTERMOLECULAR INTERACTIONS
VIBRATIONAL SPECTROSCOPY
CHARGE-TRANSFER
POLYATOMIC SYSTEMS
Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect
期刊论文
http://dx.doi.org/10.1063/1674-0068/26/06/617-626, 2013
Sun, Chao
;
Liu, Jie
;
Liang, Wan-zhen
;
Zhao, Yi
;
刘婕
;
梁万珍
;
赵仪
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THEORY
INTRAMOLECULAR CHARGE-TRANSFER
TAMM-DANCOFF APPROXIMATION
EXCITED-STATE PROPERTIES
INFRARED-SPECTRA
DYNAMICS
MODEL
ENERGIES
4-DIMETHYLAMINOBENZONITRILE
FLUORESCENCE
CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS
期刊论文
http://dx.doi.org/10.1142/S0219633612500319, 2012
Zhou, Yuhua
;
Tan, Kai
;
Lu, Xin
;
吕鑫
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THEORY
INTRAMOLECULAR CHARGE-TRANSFER
POLARIZABLE CONTINUUM MODEL
ELECTRON-TRANSFER
TETRATHIAFULVALENE UNITS
THERMOCHEMICAL KINETICS
MOLECULAR RECTIFIERS
ENERGY
IMPLEMENTATION
DERIVATIVES
Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
期刊论文
2011
Steinmann, Stephan N.( Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim)
;
Corminboeuf, Clemence( Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim)
;
Wu, Wei
;
吴玮
;
Mo, Yirong( Western Michigan Univ, Dept Chem)
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2012/03/05
Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility
期刊论文
2011
Gao, Fang(Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale)
;
Zhao, Yi
;
赵仪
;
Liang, WanZhen(Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale)
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2012/03/13
Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal
期刊论文
2010
Zhang, WeiWei(Univ Sci & Technol China, Dept Chem Phys)
;
Liang, WanZhen(Univ Sci & Technol China, Dept Chem Phys)
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2011/04/26
Nature of Low-Lying Excited States in H-Aggregated Perylene Bisimide Dyes: Results of TD-LRC-DFT and the Mixed Exciton Model
期刊论文
2009
Pan, Fei(Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale)
;
Gao, Fang(Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale)
;
Liang, WanZhen(Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale)
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2011/04/26
Supramolecular Aggregation of Inorganic Molecules at Au(111) Electrodes under a Strong Ionic Atmosphere
期刊论文
2009
Fu, Yong-Chun
;
Su, Yu-Zhuan
;
Wu, De-Yin
;
吴德印
;
Yan, Jia-Wei
;
颜佳伟
;
Xie, Zhao-Xiong
;
谢兆雄
;
Mao, Bing-Wei
;
毛秉伟
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2011/04/26
Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
期刊论文
2009
Nan, Guangjun(Chinese Acad Sci, Inst Chem)
;
Yang, Xiaodi(Chinese Acad Sci, Inst Chem)
;
Wang, Linjun(Chinese Acad Sci, Inst Chem)
;
Shuai, Zhigang(Chinese Acad Sci, Inst Chem)
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2011/04/26
ab initio calculations
hole mobility
hopping conduction
organic semiconductors
random processes
BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF sigma/pi INTERACTIONS IN METAL-CARBONYL BONDING
期刊论文
http://dx.doi.org/10.1142/S0219633608004027, 2008
Zhang,X
;
Mo,YR
;
Lin,MH
;
Lin,YC
;
Xiang,ML
;
Nakashima,K
;
林梦海
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2013/12/12
DONOR-ACCEPTOR INTERACTIONS
SINGLE PALLADIUM ATOM
TRANSITION-METAL
ELECTRONIC-STRUCTURE
MOLECULAR-INTERACTIONS
PLATINUM MONOCARBONYL
THEORETICAL-ANALYSIS
PERTURBATION-THEORY
CHARGE-TRANSFER
LIGAND BOND
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