Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation

2015 ◽  
Vol 119 (52) ◽  
pp. 28925-28933 ◽  
Author(s):  
Ryuhei Sato ◽  
Shohei Ohkuma ◽  
Yasushi Shibuta ◽  
Fuyuki Shimojo ◽  
Shu Yamaguchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Proton Migration

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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