Connecting Cluster Anion Properties to Bulk:  Ion Solvation Free Energy Trends with Cluster Size and the Surface vs Internal Nature of Iodide in Water Clusters

1997 ◽  
Vol 101 (11) ◽  
pp. 2055-2063 ◽  
Author(s):  
James V. Coe
Keyword(s):  
Free Energy ◽  
Cluster Size ◽  
Water Clusters ◽  
Solvation Free Energy ◽  
Cluster Anion ◽  
Ion Solvation

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

2015 ◽  
Vol 17 (40) ◽  
pp. 26745-26755 ◽  
Author(s):  
Nathalia F. Carvalho ◽  
Josefredo R. Pliego
Keyword(s):  
Free Energy ◽  
Dimethyl Sulfoxide ◽  
Electrostatic Potential ◽  
Lithium Ion ◽  
Solvation Free Energy ◽  
Energy Scale ◽  
Ion Solvation ◽  
Theory Calculation

A solvation free energy scale excluding the net electrostatic potential inside the solute cavity is presented.

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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