Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer: A Direct Ab Initio MD Approach

2010 ◽  
Vol 114 (37) ◽  
pp. 10309-10314 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Water Molecule ◽  
Ab Initio ◽  
Electron Capture ◽  
Water Trimer ◽  
Ab Initio Md

Ionization dynamics of the water trimer: A direct ab initio MD study

2013 ◽  
Vol 415 ◽  
pp. 76-83 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Tomoya Takada
Keyword(s):  
Ab Initio ◽  
Water Trimer ◽  
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 A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

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.

Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

1997 ◽  
Vol 107 (15) ◽  
pp. 5788-5793 ◽  
Author(s):  
Dayle M. A. Smith ◽  
Johan Smets ◽  
Yasser Elkadi ◽  
Ludwik Adamowicz
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Molecular Complexes ◽  
Water Trimer

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
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