scholarly journals Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

2020 ◽  
Vol 388 ◽  
pp. 38-51
Author(s):  
Simon Bailleul ◽  
Karen Dedecker ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Michel Waroquier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Enhanced Sampling ◽  
Methylation Reaction

Ab initio Calculation and Kinetic Study for the Abstraction Reaction of H with SiHCl3

2010 ◽  
Vol 20 (3) ◽  
pp. 214-219
Author(s):  
Qing-Zhu Zhang ◽  
Shao-Kun Wang ◽  
Yue-Shu Gu
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Ab Initio Calculation ◽  
Abstraction Reaction

Ab initio kinetic study on the low-energy paths of the HO+C2H4 reaction

2005 ◽  
Vol 408 (1-3) ◽  
pp. 25-30 ◽  
Author(s):  
R.S. Zhu ◽  
J. Park ◽  
M.C. Lin
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Low Energy

Influence of the double bond on the hydrogen abstraction reactions of methyl esters with hydrogen radical: an ab initio and chemical kinetic study

RSC Advances ◽  
2015 ◽  
Vol 5 (84) ◽  
pp. 68314-68325 ◽  
Author(s):  
Quan-De Wang ◽  
Weidong Zhang
Keyword(s):  
Double Bond ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Kinetic Study ◽  
Rate Constants ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Chemical Kinetic ◽  
Hydrogen Atom Abstraction ◽  
Hydrogen Radical

This work reports a systematic ab initio and chemical kinetic study of the rate constants for hydrogen atom abstraction reactions by hydrogen radical on the isomers of unsaturated C6 methyl esters.

Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

2011 ◽  
Vol 134 (2) ◽  
pp. 024315 ◽  
Author(s):  
Jianwei Cao ◽  
Zhijun Zhang ◽  
Chunfang Zhang ◽  
Wensheng Bian ◽  
Yin Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Abstraction Reaction

Ab Initio and Experimental Thermodynamic and Kinetic Study of Proton-Assisted Bond Activation in Gaseous Hydrocarbons: Deconvolution of Reaction Efficiencies in the Case of Adamantane

2006 ◽  
Vol 12 (21) ◽  
pp. 5505-5513 ◽  
Author(s):  
Juan Z. Dávalos ◽  
Rebeca Herrero ◽  
Esther Quintanilla ◽  
Pilar Jiménez ◽  
Jean-François Gal ◽  
...  
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Bond Activation ◽  
Gaseous Hydrocarbons
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