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厦门大学 [4]
金属研究所 [2]
福建物质结构研究所 [2]
大连化学物理研究所 [2]
长春应用化学研究所 [2]
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期刊论文 [19]
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Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane
期刊论文
FUEL, 2018, 卷号: 217, 页码: 185-192
作者:
Liu, Yalan
;
Ding, Junxia
;
Han, Ke-Li
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/06/20
Methylcyclohexane
Pyrolysis
Intermediate Reactions
Kinetic Behavior
Self-assembled two-dimensional nanoporous molecular arrays and photoinduced polymerization of 4-bromo-4 '-hydroxybiphenyl on Ag(111)
期刊论文
journal of chemical physics, 2015
Shen, Qian
;
He, Jing Hui
;
Zhang, Jia Lin
;
Wu, Kai
;
Xu, Guo Qin
;
Wee, Andrew Thye Shen
;
Chen, Wei
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
SCANNING TUNNELING MICROSCOPE
PUMP-PROBE SPECTROSCOPY
266 NM
PHOTODISSOCIATION DYNAMICS
HYBRID CHAINS
SURFACE
HALOGEN
DICHLOROBENZENE
INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN A TTF-sigma -TCNQ DYAD WITH AN EXTREMELY LOW HOMO-LUMO GAP
期刊论文
2012
Zhou, Yuhua
;
Tan, Kai
;
谭凯
;
Lu, Xin
;
吕鑫
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  |  
浏览/下载:3/0
  |  
提交时间:2013/03/26
Density functional theory
conductor-like polarizable continuum model
solvent polarization effects
donor-acceptor
chameleon
Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling
期刊论文
JOURNAL OF MOLECULAR MODELING, 2012, 卷号: 18, 页码: 2271-2278
作者:
Yin, Bing
;
Xue, GangLin
;
Li, Jian
;
Bai, Lu
;
Huang, YuanHe
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2018/07/05
Bs
Dft
Exchange Coupling
Pom
Structure Modeling
The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 卷号: 14, 页码: 1121-1130
作者:
Yin, Bing
;
Li, Jianli
;
Bai, Hongcun
;
Wen, Zhenyi
;
Jiang, Zhenyi
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  |  
浏览/下载:12/0
  |  
提交时间:2018/07/04
Syntheses and spin-spin exchange interactions of calix[4]arene biradicals
期刊论文
2010, 2010
Hu, Xiaojun
;
Yang, Haijun
;
Li, Yong
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  |  
浏览/下载:3/0
Syntheses, structures, and magnetic properties of three Fe(II) complexes with reduced radical ligands
期刊论文
Inorganica Chimica Acta, 2009, 卷号: 362, 期号: 6, 页码: 1901-1906
X. L. Wang, P. P. Yang, Z. W. Li, L. C. Li and D. Z. Liao
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  |  
浏览/下载:17/0
  |  
提交时间:2012/11/06
Fe(II) complex
Reduced nitroxide radical
Crystal structure
Magnetic
properties
stable free radicals
nitronyl nitroxide
ferromagnetic interactions
organic ferromagnet
molecular-structure
imino nitroxides
manganese(ii)
copper(ii)
biradicals
iron(ii)
Syntheses, structures, and magnetic properties of three Fe(II) complexes with reduced radical ligands
期刊论文
Inorganica Chimica Acta, 2009, 卷号: 362, 期号: 6, 页码: 1901-1906
X. L. Wang, P. P. Yang, Z. W. Li, L. C. Li and D. Z. Liao
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2012/11/06
Fe(II) complex
Reduced nitroxide radical
Crystal structure
Magnetic
properties
stable free radicals
nitronyl nitroxide
ferromagnetic interactions
organic ferromagnet
molecular-structure
imino nitroxides
manganese(ii)
copper(ii)
biradicals
iron(ii)
Magnetic properties and quantum phase transitions of purely organic molecule-based ferrimagnets based on Green's function theory
期刊论文
Journal of Chemical Physics, 2008, 卷号: 128, 期号: 11
H. H. Fu
;
K. L. Yao
;
Z. L. Liu
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2012/04/13
state singlet biradicals
ground-state
numerical-calculations
nitronyl
nitroxide
ferromagnetism
chains
heat
What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory
期刊论文
2007
Xu, Xuefei
;
Cao, Zexing
;
曹泽星
;
Zhang, Qianer
;
张乾二
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  |  
浏览/下载:3/0
  |  
提交时间:2011/06/04
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