Direct Ab Initio MD Study on the Electron Capture Dynamics of Hydroperoxy Radical (HOO)-Water Complexes

2010 ◽  
Vol 114 (14) ◽  
pp. 4951-4956 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Ab Initio ◽  
Electron Capture ◽  
Hydroperoxy Radical ◽  
Ab Initio Md

A full dimensional direct ab initio dynamics study of the electron capture by SF6

2001 ◽  
Vol 264 (1) ◽  
pp. 81-89 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Tadaomi Yamano
Keyword(s):  
Ab Initio ◽  
Electron Capture

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

scholarly journals Study of electron capture and ionization in proton collisions with N2 using ab initio methods

2014 ◽  
Vol 488 (10) ◽  
pp. 102022
Author(s):  
E Rozsályi ◽  
L C Asensio ◽  
L F Errea ◽  
L Méndez ◽  
I Rabadán
Keyword(s):  
Ab Initio ◽  
Electron Capture ◽  
Ab Initio Methods ◽  
Proton Collisions

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (66) ◽  
pp. 35048 ◽  
Author(s):  
Zheng-Hua He ◽  
Xi-Bo Li ◽  
Wen-Jun Zhu ◽  
Li-Min Liu ◽  
Guang-Fu Ji
Keyword(s):  
Ab Initio ◽  
Effect Of Water ◽  
Gas Explosions ◽  
Ab Initio Md

Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study

2019 ◽  
Vol 44 (13) ◽  
pp. 6763-6772 ◽  
Author(s):  
Jiguang Du ◽  
Xiyuan Sun ◽  
Gang Jiang ◽  
Chuanyu Zhang
Keyword(s):  
Ab Initio ◽  
Ab Initio Md

Ab initio molecular treatment of electron capture processes in the B2+ ++ H collision

1997 ◽  
Vol 91 (2) ◽  
pp. 223-228
Author(s):  
By P. HONVAULT ◽  
M. C. BACCHUS-MONTABONEL ◽  
M. DRUETTA
Keyword(s):  
Ab Initio ◽  
Electron Capture
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