scholarly journals Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs

2019 ◽  
Vol 21 (25) ◽  
pp. 13706-13720 ◽  
Author(s):  
Tohid N. Borhani ◽  
Salvador García-Muñoz ◽  
Carla Vanesa Luciani ◽  
Amparo Galindo ◽  
Claire S. Adjiman
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Quantum Mechanical ◽  
Free Energy Of Solvation ◽  
Organic Solute

QSPR models predict the Gibbs free energy of solvation of organic solute/solvent pairs by combining quantum mechanical and experimental descriptors.

scholarly journals The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster Ion Solvation Data

1998 ◽  
Vol 102 (46) ◽  
pp. 9308-9308 ◽  
Author(s):  
Michael D. Tissandier ◽  
Kenneth A. Cowen ◽  
Wan Yong Feng ◽  
Ellen Gundlach ◽  
Michael H. Cohen ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Ion Solvation ◽  
Free Energy Of Solvation ◽  
Cluster Ion

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water

Carbon ◽  
2009 ◽  
Vol 47 (12) ◽  
pp. 2865-2874 ◽  
Author(s):  
Patrick S. Redmill ◽  
Shannon L. Capps ◽  
Peter T. Cummings ◽  
Clare McCabe
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Gibbs Free Energy ◽  
Free Energy Of Solvation

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

2013 ◽  
Vol 15 (32) ◽  
pp. 13578 ◽  
Author(s):  
Matthew J. McGrath ◽  
I-F. Will Kuo ◽  
Brice F. Ngouana W. ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Gibbs Free Energy ◽  
Continuum Solvation ◽  
Free Energy Of Solvation ◽  
Solvation Models

The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

1998 ◽  
Vol 102 (40) ◽  
pp. 7787-7794 ◽  
Author(s):  
Michael D. Tissandier ◽  
Kenneth A. Cowen ◽  
Wan Yong Feng ◽  
Ellen Gundlach ◽  
Michael H. Cohen ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Ion Solvation ◽  
Free Energy Of Solvation ◽  
Cluster Ion
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