scholarly journals Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

2011 ◽  
Vol 115 (22) ◽  
pp. 11140-11146 ◽  
Author(s):  
Mária Darvas ◽  
Miguel Jorge ◽  
M. Natalia D. S. Cordeiro ◽  
Pál Jedlovszky
Keyword(s):  
Computer Simulation ◽  
Free Energy ◽  
Simulation Study ◽  
Solvation Free Energy ◽  
Liquid Interface ◽  
Energy Profile ◽  
Computer Simulation Study ◽  
Free Energy Profile

scholarly journals Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations

2013 ◽  
Vol 117 (50) ◽  
pp. 16148-16156 ◽  
Author(s):  
Mária Darvas ◽  
Miguel Jorge ◽  
M. Natalia D. S. Cordeiro ◽  
Sofia S. Kantorovich ◽  
Marcello Sega ◽  
...  
Keyword(s):  
Free Energy ◽  
Computer Simulations ◽  
Solvation Free Energy ◽  
Liquid Interface ◽  
Energy Profile ◽  
Free Energy Profile
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