A comparative study on pressure-induced structural transformations in a basaltic glass and melt from Ab initio molecular dynamics calculations

2021 ◽  
Vol 48 (11) ◽  
Author(s):  
Shiquan Feng ◽  
Arnab Majumdar ◽  
Huiyao Kuang ◽  
Yuanming Pan ◽  
Toshiaski Iitaka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Comparative Study ◽  
Ab Initio ◽  
Structural Transformations ◽  
Ab Initio Molecular Dynamics ◽  
Basaltic Glass ◽  
Molecular Dynamics Calculations

scholarly journals Ab initio molecular dynamics calculations of ion hydration free energies

2009 ◽  
Vol 130 (20) ◽  
pp. 204507 ◽  
Author(s):  
Kevin Leung ◽  
Susan B. Rempe ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Ion Hydration ◽  
Molecular Dynamics Calculations
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