Ab Initio Molecular Dynamics Simulation of the Structure and Proton Transport Dynamics of Methanol−Water Solutions†

2006 ◽  
Vol 110 (8) ◽  
pp. 3712-3720 ◽  
Author(s):  
Joseph A. Morrone ◽  
Kiryn E. Haslinger ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Proton Transport ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Water Solutions ◽  
Transport Dynamics

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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