Zinc Complexation in Hydrothermal Chloride Brines:  Results from ab Initio Molecular Dynamics Calculations

2003 ◽  
Vol 107 (7) ◽  
pp. 1050-1054 ◽  
Author(s):  
D. J. Harris ◽  
J. P. Brodholt ◽  
D. M. Sherman
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
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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