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兰州大学 [10]
广州能源研究所 [1]
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期刊论文 [11]
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chemistry [11]
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Mechanism for the Reaction of a Tungsten-Germylyne Complex with alpha, beta-Unsaturated Ketones: A DFT Study
期刊论文
JOURNAL OF CHEMICAL SCIENCES, 2015, 卷号: 127, 期号: 8, 页码: 1477-1483
作者:
Li, M
;
Yang, QQ
;
Fang, R
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浏览/下载:2/0
  |  
提交时间:2017/01/11
Tungsten-germylyne complexes
alpha, beta-unsaturated ketones
substituent effect
density functional theory
Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study
期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 11
-
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  |  
浏览/下载:120/0
  |  
提交时间:2014/12/05
Charge transfer
Density functional theory (DFT)
Desulfurization
Rare earth
Zeolites
Synthesis, physical properties and self-assembly of conjugated donor-acceptor system based on tetrathiafulvalene and functionalized with binding sites
期刊论文
DYES AND PIGMENTS, 2012, 卷号: 94, 期号: 3
-
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浏览/下载:123/0
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提交时间:2014/12/05
Tetrathiafulvalene (TTF)
Donor-acceptor
Binding group
Intramolecular charge transfer
Self-assembly
Density functional theory (DFT)
A theoretical study of thiophenic compounds adsorption on cation-exchanged Y zeolites
期刊论文
APPLIED SURFACE SCIENCE, 2011, 卷号: 257, 期号: 17
-
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浏览/下载:3/0
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提交时间:2014/12/05
Adsorption desulfurization
Cation-exchanged zeolites
Thiophenic compounds
Density functional theory (DFT)
On the mechanism of AuCl3-catalyzed synthesis of highly substituted furans from 2-(1-alkynyl)-2-alken-1-ones with nucleophiles: A DFT study
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 卷号: 965, 期号: 1
-
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  |  
浏览/下载:1/0
  |  
提交时间:2014/12/05
Furans
Gold (III)-catalyzed
Cyclization
Density functional theory
Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory
期刊论文
chinese journal of chemistry, 2010, 卷号: 28, 期号: 10, 页码: 2067-2073
作者:
Wu Huijie
;
Li Xiaosen
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  |  
浏览/下载:21/0
  |  
提交时间:2014/12/24
SAFT
WCA
DFT
vapor-liquid equilibria
nucleation rates
Density functional theory study on water-gas-shift reaction over molybdenum disulfide
期刊论文
APPLIED CATALYSIS A-GENERAL, 2009, 卷号: 365, 期号: 1
-
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浏览/下载:3/0
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提交时间:2014/12/05
Water-gas-shift reaction
Molybdenum disulfide
DFT studies
Nonlinear optical properties of Aun-mMm (M = Ag, Cu; m=1, 2) clusters
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 卷号: 893, 期号: 1-3, 页码: 88-92
作者:
Xu, Y
;
Xu, C
;
Zhou, T
;
Cheng, C
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  |  
浏览/下载:1/0
  |  
提交时间:2015/05/25
Cold-based alloyed cluster
Nonlinear optical property
Density-functional theory
TD-DFT calculation
Accurate and Validated Quantitative Structure - Activity Relationship Model of Caspase-mediated Apoptosis-inducing Activity of Phenolic Compounds Using Density Functional Theory Calculation and Genetic Algorithm - Multiple Linear Regression
期刊论文
QSAR & COMBINATORIAL SCIENCE, 2008, 卷号: 27, 期号: 11-12
-
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  |  
浏览/下载:5/0
  |  
提交时间:2014/12/05
Apoptosis
Density functional theory (DFT)
Genetic algorithm (GA)
Multiple linear regression (MLR)
Quantitative struture - activity relationship (QSAR)
DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 卷号: 863, 期号: 1-3, 页码: 55-59
作者:
Chen, L
;
Xu, C
;
Zhang, XF
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浏览/下载:2/0
  |  
提交时间:2015/05/25
density-functional theory
vibrational spectra
nonlinear optical property
MgO nanotube cluster
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