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科研机构
厦门大学 [38]
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期刊论文 [37]
其他 [1]
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2014 [1]
2013 [5]
2012 [5]
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专题:厦门大学
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Theoretical prediction of the rate constants for exciton dissociation and charge recombination to a triplet state in pcpdtbt with different fullerene derivatives
期刊论文
http://dx.doi.org/10.1021/jp410562u, 2014
Leng, Can
;
Qin, Haimei
;
Si, Yubing
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
Charge transfer
Dissociation
Electronic structure
Heterojunctions
Rate constants
La-O小团簇上超氧物种与过氧物种间的连接途径(英文)
期刊论文
2013
夏文生
;
张达
;
翁维正
;
万惠霖
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2016/05/17
氧
超氧
过氧
氧化镧
密度泛函理论
Oxygen
Superoxide
Peroxide
Lanthanide oxide
Density functional theory
Aromaticity effects on the profiles of the lowest triplet-state potential-energy surfaces for rotation about the C=C bonds of olefins with five-membered ring substituents: An example of the impact of Baird's rule
期刊论文
http://dx.doi.org/10.1002/chem.201300008, 2013
Zhu, Ju
;
Fogarty, Heather A.
;
M?llerstedt, Helene
;
Brink, Maria
;
Ottosson, Henrik
;
朱军
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
Density functional theory
Electronic structure
Excited states
Olefins
Photochemical reactions
Rate constants
Pathways between superoxide and peroxide species on small La-O clusters
期刊论文
http://dx.doi.org/10.1016/S1872-2067(12)60694-9, 2013
Xia, Wensheng
;
Zhang, Da
;
Weng, Weizheng
;
Wan, Huilin
;
夏文生
;
翁维正
;
万惠霖
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
H BOND ACTIVATION
CATALYTIC PERFORMANCE
MOLECULAR-OXYGEN
NOX REDUCTION
METHANE
SURFACE
HYDROCARBONS
LA2O3
ADSORPTION
STABILITY
Aromaticity Effects on the Profiles of the Lowest Triplet-State Potential-Energy Surfaces for Rotation about the CC Bonds of Olefins with Five-Membered Ring Substituents: An Example of the Impact of Baird's Rule
期刊论文
http://dx.doi.org/10.1002/chem.201300008, 2013
Zhu, Jun
;
Fogarty, Heather A.
;
Mollerstedt, Helene
;
Brink, Maria
;
Ottosson, Henrik
;
朱军
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
CHIROPTICAL MOLECULAR SWITCH
POLARIZABLE CONTINUUM MODEL
INDEPENDENT CHEMICAL-SHIFTS
EXCITED-STATE
AQUEOUS-SOLUTION
GROUND-STATE
CARBON ACIDS
ORGANIC-PHOTOCHEMISTRY
DENSITY FUNCTIONALS
VISIBLE-LIGHT
Acyclic Germylones: Congeners of Allenes with a Central Germanium Atom
期刊论文
http://dx.doi.org/10.1021/ja406112u, 2013
Li, Yan
;
Mondal, Kartik Chandra
;
Roesky, Herbert W.
;
Zhu, Hongping
;
Stollberg, Peter
;
Herbst-Irmer, Regine
;
Stalke, Dietmar
;
Andrada, Diego M.
;
李彦
;
朱红平
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
DIVALENT CARBON(0) COMPOUNDS
PLANAR NICKEL-COMPLEXES
THEORETICAL EVIDENCE
DIRADICAL CHARACTER
CORRELATION-ENERGY
AB-INITIO
DENSITY
SILICON(0)
CARBODICARBENES
APPROXIMATION
Theoretical Prediction of Triplet-Triplet Energy Transfer Rates in a Benzophenone-Fluorene-Naphthalene System
期刊论文
2012
Si, Yubing
;
Liang, Wanzhen
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:44/0
  |  
提交时间:2013/03/22
ELECTRON-TRANSFER RATES
HYBRID DENSITY FUNCTIONALS
BRIDGED MOLECULAR-SYSTEMS
TRANSFER MATRIX-ELEMENTS
AB-INITIO CALCULATIONS
EXCITED-STATES
DISPERSION CORRECTIONS
EXCITATION TRANSFER
CHARGE-TRANSFER
SINGLET OXYGEN
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
收藏
  |  
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
Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3
期刊论文
2012
Si, Yubing
;
Zhang, Weiwei
;
Zhao, Yi
;
赵仪
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2013/04/22
TRANSITION-METAL CATIONS
MULTIREFERENCE PERTURBATION-THEORY
TRANSLATIONAL ENERGY-DEPENDENCE
DENSITY-FUNCTIONAL THEORY
PHASE ION CHEMISTRY
C-H ACTIVATION
2-STATE REACTIVITY
GAS-PHASE
AMMONIA ACTIVATION
THERMOCHEMICAL KINETICS
Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(v) corroles to thioanisole: insights from density functional calculations
期刊论文
http://dx.doi.org/10.1039/c2cp41647f, 2012
Zhu, Chun
;
Liang, Jinxia
;
Wang, Binju
;
Zhu, Jun
;
Cao, Zexing
;
曹泽星
;
朱军
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2013/12/12
FLASH-PHOTOLYSIS GENERATION
CYTOCHROME-P450 ENZYMES
CORRELATION-ENERGY
MANGANESE CORROLE
IRON COMPLEXES
MILD OXIDATION
STATES
EPOXIDATION
MECHANISM
CATALYSIS
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