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科研机构
厦门大学 [25]
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期刊论文 [25]
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2014 [1]
2013 [3]
2012 [2]
2011 [2]
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专题:厦门大学
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Double Role of the Hydroxy Group of Phosphoryl in Palladium(II)-Catalyzed ortho-Olefination: A Combined Experimental and Theoretical Investigation
期刊论文
http://dx.doi.org/10.1021/jo402307x, 2014
Liu, Liu
;
Yuan, Hang
;
Fu, Tingting
;
Wang, Tao
;
Gao, Xiang
;
Zeng, Zhiping
;
Zhu, Jun
;
Zhao, Yufen
;
曾志平
;
朱军
;
赵玉芬
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
H BOND ACTIVATION
MOLECULAR-ORBITAL METHODS
CROSS-COUPLING REACTIONS
CATALYZED C-H
GAUSSIAN-TYPE BASIS
PROTON-ABSTRACTION MECHANISM
POTENTIAL BASIS-SETS
BENZOIC-ACIDS
POLARIZATION FUNCTIONS
ROOM-TEMPERATURE
Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms
期刊论文
http://dx.doi.org/10.1007/s00214-012-1321-9, 2013
Wang, Li
;
Zhao, Yuan
;
Wen, Jinmiao
;
Zhang, Jinglai
;
赵媛
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  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
TRANSITION-STATE-THEORY
PHENOMENOLOGICAL MANIFESTATIONS
BARRIER HEIGHTS
H-ATOMS
THERMOCHEMICAL KINETICS
DENSITY FUNCTIONALS
CHEMICAL-REACTIONS
HIGH-TEMPERATURE
DIRECT DYNAMICS
REACTION RATES
Ab initio nonorthogonal valence bond methods
期刊论文
http://dx.doi.org/10.1002/wcms.1105, 2013
Su, Peifeng
;
Wu, Wei
;
苏培峰
;
吴玮
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  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
FRAGMENT POTENTIAL METHOD
QUANTUM-MECHANICAL CALCULATIONS
HYDROGEN ABSTRACTION REACTIONS
POLARIZABLE CONTINUUM MODEL
ORBITAL WAVE-FUNCTIONS
CONFIGURATION-INTERACTION
ANISOTROPIC DIELECTRICS
DISSOCIATION ENERGIES
RESONANCE STRUCTURES
DYNAMIC CORRE
Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
期刊论文
http://dx.doi.org/10.1016/j.jfluchem.2013.03.004, 2013
Fan, Yanhua
;
Wen, Jinmiao
;
Zhao, Yuan
;
Wang, Li
;
赵媛
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2015/07/22
TRANSITION-STATE THEORY
AB-INITIO CALCULATIONS
2-H HEPTAFLUOROPROPANE
ATMOSPHERIC CHEMISTRY
CHEMICAL-REACTIONS
REACTION RATES
ROTATION
DYNAMICS
DENSITY
ORDER
Quantum instanton calculation of rate constant for CH4+OH -> CH3+H2O reaction: Torsional anharmonicity and kinetic isotope effect
期刊论文
http://dx.doi.org/10.1063/1.4768874, 2012
Wang, Wenji
;
Zhao, Yi
;
赵仪
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  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
TRANSITION-STATE THEORY
THERMAL RATE CONSTANTS
HYDROGEN ABSTRACTION REACTIONS
POTENTIAL-ENERGY SURFACE
PATH-INTEGRAL EVALUATION
OH RADICAL REACTIONS
AB-INITIO
FLASH-PHOTOLYSIS
INTERNAL-ROTATION
SCATTERING CALCULATIONS
Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study
期刊论文
2012
Tang, Shaobin
;
Cao, Zexing
;
曹泽星
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  |  
浏览/下载:11/0
  |  
提交时间:2013/04/10
CHEMICALLY DERIVED GRAPHENE
GRAPHITE OXIDE
TRANSPARENT CONDUCTORS
THERMAL REDUCTION
CARBON NANOTUBES
THIN-FILMS
SENSORS
GAS
NO2
MOLECULES
Selective oxidation of isobutane to methacrolein over MoVTe mixed oxide supported on SBA-3 and SiO(2)
期刊论文
2011
Sun, Xiao-dan
;
Yi, Xiao-dong
;
伊晓东
;
Hua, Wei-qi
;
Jin, Hao
;
Weng, Wei-zheng
;
翁维正
;
Wan, Hui-lin
;
万惠霖
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2012/03/01
SBA-3
SiO(2)
Supported MoVTe mixed oxide catalyst
Isobutane
Selective oxidation
Methacrolein
Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations
期刊论文
2011
Tang, Shaobin(Gannan Normal Univ, Key Lab Organopharmaceut Chem)
;
Cao, Zexing
;
曹泽星
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2012/03/19
Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory
期刊论文
2009
Chen, Zhenhua
;
Song, Jinshuai
;
Shaik, Sason(Hebrew Univ Jerusalem, Inst Chem)
;
Hiberty, Philippe C.(Univ Paris 11, CNRS)
;
Wu, Wei
;
吴玮
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2011/04/26
Oxidation of Tertiary Amines by Cytochrome P450-Kinetic Isotope Effect as a Spin-State Reactivity Probe
期刊论文
2009
Li, Chunsen
;
Wu, Wei
;
吴玮
;
Cho, Kyung-Bin(Hebrew Univ Jerusalem, Dept Organ Chem)
;
Shaik, Sason(Hebrew Univ Jerusalem, Dept Organ Chem)
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2011/04/26
amine oxidation
cytochrome P450
density functional calculations
kinetic isotope effects
spin selectivity
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