On the Calculation of the Absolute Solvation Free Energy of Ionic Species:  Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution

2000 ◽  
Vol 104 (21) ◽  
pp. 5155-5160 ◽  
Author(s):  
Josefredo R. Pliego ◽  
José M. Riveros
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Ionic Species ◽  
Solvation Free Energy ◽  
Extrapolation Method ◽  
Hydroxide Ion ◽  
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 quasilinear RISM approach for the computation of solvation free energy of ionic species

2006 ◽  
Vol 418 (4-6) ◽  
pp. 485-489 ◽  
Author(s):  
G.N. Chuev ◽  
S. Chiodo ◽  
S.E. Erofeeva ◽  
M.V. Fedorov ◽  
N. Russo ◽  
...  
Keyword(s):  
Free Energy ◽  
Ionic Species ◽  
Solvation Free Energy

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
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