Conformation-Dependent •OH/H2O2 Hydrogen Abstraction Reaction Cycles of Gly and Ala Residues: A Comparative Theoretical Study

2012 ◽  
Vol 116 (3) ◽  
pp. 1143-1154 ◽  
Author(s):  
Michael C. Owen ◽  
Milán Szőri ◽  
Imre G. Csizmadia ◽  
Bela Viskolcz
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Reaction Cycles ◽  
Hydrogen Abstraction Reaction

Theoretical study of the F(2P) + NH3 → HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics

2019 ◽  
Vol 21 (21) ◽  
pp. 11385-11394 ◽  
Author(s):  
Li Tian ◽  
Yongfa Zhu ◽  
Hongwei Song ◽  
Minghui Yang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Surface Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Competition of the direct and indirect mechanisms in the hydrogen abstraction reaction between F and NH3.

Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

2008 ◽  
Vol 450 (4-6) ◽  
pp. 186-191 ◽  
Author(s):  
Hao Sun ◽  
Hongqing He ◽  
Yaru Pan ◽  
Xiumei Pan ◽  
Zesheng Li ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Cl Atom

Theoretical study of the kinetics of the hydrogen abstraction reaction H2O2+O(3P)→OH+HO2

2003 ◽  
Vol 664-665 ◽  
pp. 189-196 ◽  
Author(s):  
Y Tarchouna ◽  
M Bahri ◽  
N Jaı̈dane ◽  
Z Ben Lakhdar ◽  
J.P Flament
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction

2018 ◽  
Vol 20 (41) ◽  
pp. 26634-26642 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Classical Trajectories ◽  
Hydrogen Abstraction Reaction

A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on an ab initio fitted global potential energy surface, PES-2018.

Theoretical study of the hydrogen abstraction reaction of CH3OH with NCO

2007 ◽  
Vol 105 (8) ◽  
pp. 967-972 ◽  
Author(s):  
Y.-Z. Tang ◽  
H. Sun ◽  
Y.-R. Pan ◽  
X.-M. Pan ◽  
R.-S. Wang
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

2021 ◽  
Vol 1201 ◽  
pp. 113257
Author(s):  
Dorra Khiri ◽  
Sonia Taamalli ◽  
Duy Quang Dao ◽  
Thanh-Binh Nguyen ◽  
Laurent Gasnot ◽  
...  
Keyword(s):  
Hydrogen Abstraction ◽  
Kinetic Studies ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
Sign in / Sign up

Export Citation Format

Share Document