scholarly journals Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

AIP Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 075218 ◽  
Author(s):  
Khagendra Baral ◽  
Aize Li ◽  
Wai-Yim Ching
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Water Interaction ◽  
Aluminosilicate Glasses

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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