Ab Initio Direct Dynamics Studies on the Reactions of H Atoms with CCl4and CHCl3

2002 ◽  
Vol 106 (51) ◽  
pp. 12292-12298 ◽  
Author(s):  
Li Sheng ◽  
Ze-Sheng Li ◽  
Jing-Yao Liu ◽  
Jing-Fa Xiao ◽  
Chia-Chung Sun
Keyword(s):  
Ab Initio ◽  
Direct Dynamics

Ab initio and direct dynamics study on the hydrogen abstraction reaction C 2 H 3 + CH 3 CHO

2016 ◽  
Vol 1075 ◽  
pp. 63-69 ◽  
Author(s):  
Chaoxu Chen ◽  
Jinou Song ◽  
Chonglin Song ◽  
Gang Lv ◽  
Zhijun Li
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Direct Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Ab initio and direct dynamics study on the C2H3 + CH3CH2OH reaction

2015 ◽  
Vol 114 (2) ◽  
pp. 315-324 ◽  
Author(s):  
Chaoxu Chen ◽  
Jinou Song ◽  
Chonglin Song ◽  
Gang Lv ◽  
Zhijun Li
Keyword(s):  
Ab Initio ◽  
Direct Dynamics

Application of ab initio direct dynamics calculations on the ionization and electron attachment processes for the CCl3F molecule

1998 ◽  
Vol 176 (3) ◽  
pp. 227-235 ◽  
Author(s):  
Toshiyuki Takayanagi ◽  
Yuzuru Kurosaki ◽  
Hiroto Tachikawa
Keyword(s):  
Ab Initio ◽  
Electron Attachment ◽  
Direct Dynamics

Carbene Formation in Its Lower Singlet State from Photoexcited 3H-Diazirine or Diazomethane. A Combined CASPT2 and ab Initio Direct Dynamics Trajectory Study

2002 ◽  
Vol 124 (8) ◽  
pp. 1728-1735 ◽  
Author(s):  
Juan F. Arenas ◽  
Isabel López-Tocón ◽  
Juan C. Otero ◽  
Juan Soto
Keyword(s):  
Ab Initio ◽  
Singlet State ◽  
Direct Dynamics ◽  
Lower Singlet

Ab Initio and Direct Dynamics Studies of the Reaction of Singlet Methylene with Acetylene and the Lifetime of the Cyclopropene Complex

2005 ◽  
Vol 109 (9) ◽  
pp. 1890-1896 ◽  
Author(s):  
Hua-Gen Yu ◽  
James T. Muckerman
Keyword(s):  
Ab Initio ◽  
Direct Dynamics ◽  
Singlet Methylene

Reaction path dynamics and theoretical rate constants for the SiH 3 Cl+H→SiH 2 Cl+H 2 reaction by ab initio direct dynamics method

2001 ◽  
Vol 540 (1-3) ◽  
pp. 221-229 ◽  
Author(s):  
Shen-Min Li ◽  
Xin Yu ◽  
Zhen-Feng Xu ◽  
Ze-Sheng Li ◽  
Chia-Chung Sun
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Reaction Path ◽  
Direct Dynamics ◽  
Dynamics Method ◽  
Direct Dynamics Method

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3)

2007 ◽  
Vol 28 (16) ◽  
pp. 2517-2530 ◽  
Author(s):  
Ying Wang ◽  
Jing-Yao Liu ◽  
Ze-Sheng Li
Keyword(s):  
Ab Initio ◽  
Chlorine Atom ◽  
Direct Dynamics

Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2

2004 ◽  
Vol 674 (1-3) ◽  
pp. 23-27 ◽  
Author(s):  
Hui Zhang ◽  
Ze-sheng Li ◽  
Jing-yao Liu ◽  
Li Sheng ◽  
Chia-chung Sun
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Direct Dynamics

Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene: Evolution of magnetic alignment

Carbon ◽  
2017 ◽  
Vol 115 ◽  
pp. 791-802 ◽  
Author(s):  
Hieu T. Nguyen-Truong ◽  
Hung M. Le ◽  
Yoshiyuki Kawazoe ◽  
Duc Nguyen-Manh
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Magnetic Alignment ◽  
Direct Dynamics
Sign in / Sign up

Export Citation Format

Share Document