scholarly journals Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

2014 ◽  
Vol 119 (29) ◽  
pp. 9160-9166 ◽  
Author(s):  
K. G. S. H. Gunawardana ◽  
Xueyu Song
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Hard Sphere ◽  
Density Functional ◽  
Free Energy Calculations ◽  
Functional Theory ◽  
Energy Calculations

scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure
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