scholarly journals Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Mal-Soon Lee ◽  
B. Peter McGrail ◽  
Roger Rousseau ◽  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Structure Dynamics ◽  
Mineral Interfaces ◽  
Dynamics Simulations ◽  
Stability Of Water

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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