Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane

2013 ◽  
Vol 117 (51) ◽  
pp. 16522-16529 ◽  
Author(s):  
Ram Devanathan ◽  
Nagesh Idupulapati ◽  
Marcel D. Baer ◽  
Christopher J. Mundy ◽  
Michel Dupuis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Polymer Membrane ◽  
Dynamics Simulation ◽  
Ab Initio Molecular 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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