A Simple Method for Estimating the Absolute Solvation Free Energy of Monovalent Ions in Different Solvents

2014 ◽  
Vol 119 (1) ◽  
pp. 160-171 ◽  
Author(s):  
Hossein Farrokhpour ◽  
Mohammad Manassir
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Simple Method ◽  
Monovalent Ions ◽  
The Absolute

Determination of the absolute solvation free energy and enthalpy of the proton in solutions

2021 ◽  
Vol 322 ◽  
pp. 114919
Author(s):  
Alhadji Malloum ◽  
Jean Jules Fifen ◽  
Jeanet Conradie
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
The Absolute

A Simple Method to Predict and Interpret the Formation of Azeotropes in Binary Systems Using Conventional Solvation Free Energy Calculations

2019 ◽  
Vol 58 (50) ◽  
pp. 22626-22632 ◽  
Author(s):  
Sydnee N. Roese ◽  
Griffin V. Margulis ◽  
Alexa J. Schmidt ◽  
Cole B. Uzat ◽  
Justin D. Heintz ◽  
...  
Keyword(s):  
Free Energy ◽  
Binary Systems ◽  
Solvation Free Energy ◽  
Free Energy Calculations ◽  
Simple Method ◽  
Energy Calculations

To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

2021 ◽  
Vol 42 (11) ◽  
pp. 787-792
Author(s):  
Alexei Nikitin ◽  
Vladislava Milchevskaya ◽  
Alexander Lyubartsev
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Fast Calculation

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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