Calculation of the aqueous solvation free energy of the proton

1998 ◽  
Vol 109 (12) ◽  
pp. 4852-4863 ◽  
Author(s):  
G. J. Tawa ◽  
I. A. Topol ◽  
S. K. Burt ◽  
R. A. Caldwell ◽  
A. A. Rashin
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Aqueous Solvation

scholarly journals Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery

2021 ◽  
Author(s):  
Peiyuan Gao ◽  
Xiu Yang ◽  
Yuhang Tang ◽  
Muqing Zheng ◽  
Amity Andersen ◽  
...  
Keyword(s):  
Free Energy ◽  
Organic Molecules ◽  
Equilibrium Constants ◽  
Gaussian Process Regression ◽  
Solvation Free Energy ◽  
Emergent Properties ◽  
Redox Potentials ◽  
Energy Prediction ◽  
Aqueous Solvation ◽  
Graphical Gaussian

The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox...

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

Solvation free energy of the proton in acetonitrile

2021 ◽  
Vol 335 ◽  
pp. 116032
Author(s):  
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Jeanet Conradie
Keyword(s):  
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