scholarly journals Structural evolution of amorphous polymeric nitrogen from ab initio molecular dynamics simulations and evolutionary search

2018 ◽  
Vol 2 (10) ◽  
Author(s):  
Dominika Melicherová ◽  
Oto Kohulák ◽  
Dušan Plašienka ◽  
Roman Martoňák
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Structural Evolution ◽  
Ab Initio Molecular Dynamics ◽  
Evolutionary Search ◽  
Polymeric Nitrogen ◽  
Dynamics Simulations

Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations

2019 ◽  
Vol 470 ◽  
pp. 520-525 ◽  
Author(s):  
Fangyu Guo ◽  
Jianchuan Wang ◽  
Yong Du ◽  
David Holec ◽  
Pengfei Ou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Structural Evolution ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Evolution Of Oxygen
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