Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State

2008 ◽  
Vol 112 (27) ◽  
pp. 6125-6133 ◽  
Author(s):  
Tomaso Frigato ◽  
Joost VandeVondele ◽  
Burkhard Schmidt ◽  
Christof Schütte ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Water Cluster ◽  
Cluster Anion ◽  
Excess Electron ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Delocalized State

Bifurcate localization modes of excess electron in aqueous Ca2+⋯amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion

2016 ◽  
Vol 18 (28) ◽  
pp. 18868-18879 ◽  
Author(s):  
Ru Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrated Electron ◽  
Excess Electron ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Ca2+⋯amide interaction governs bifurcate localization modes of an excess electron in aqueous Ca2+⋯amide solution towards a hydrated electron or a hydrated amide anion.

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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