Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl

2008 ◽  
Vol 103 (2) ◽  
pp. 023510 ◽  
Author(s):  
Shigeaki Ono ◽  
John P. Brodholt ◽  
Dario Alfè ◽  
Maria Alfredsson ◽  
G. David Price
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Thermal Equation ◽  
Thermal Equation Of State ◽  
Dynamics Simulations

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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