Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

2013 ◽  
Vol 117 (17) ◽  
pp. 5129-5135 ◽  
Author(s):  
Josefredo R. Pliego ◽  
Elizabeth L. M. Miguel
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Energy Scale ◽  
Ion Solvation ◽  
Continuum Approach ◽  
Lithium Cluster

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.

Single-Ion Solvation Free Energy: A New Cluster-Continuum Approach Based on the Cluster Expansion Method

2021 ◽  
Author(s):  
Virgínia Camila Rufino ◽  
Josefredo Pliego
Keyword(s):  
Free Energy ◽  
Expansion Method ◽  
Solvation Free Energy ◽  
Accurate Calculation ◽  
Important Goal ◽  
Continuum Approach ◽  
Cluster Expansion Method ◽  
Explicit Solvent ◽  
Solvation Models ◽  
Dielectric Continuum

Accurate calculation of the solvation free energy of single ions remains an important goal, involving the development in the dielectric continuum solvation models, statistical mechanics with explicit solvent and hybrid...

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

scholarly journals 1J1015 Web application for fast solvation free energy calculation using PC cluster

2002 ◽  
Vol 42 (supplement2) ◽  
pp. S54
Author(s):  
Y. Yamashita ◽  
M. Masuya
Keyword(s):  
Free Energy ◽  
Web Application ◽  
Solvation Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Pc Cluster
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