A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents

1995 ◽  
Vol 99 (18) ◽  
pp. 7137-7146 ◽  
Author(s):  
David J. Giesen ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Quantum Mechanical ◽  
Free Energies ◽  
Solvation Model ◽  
Alkane Solvents ◽  
Solvation Free Energies

General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane

1995 ◽  
Vol 117 (3) ◽  
pp. 1057-1068 ◽  
Author(s):  
David J. Giesen ◽  
Joey W. Storer ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Quantum Mechanical ◽  
Free Energies ◽  
Solvation Model ◽  
Solvation Free Energies ◽  
Nonpolar Solvation

scholarly journals Real single ion solvation free energies with quantum mechanical simulation

2017 ◽  
Vol 8 (9) ◽  
pp. 6131-6140 ◽  
Author(s):  
Timothy T. Duignan ◽  
Marcel D. Baer ◽  
Gregory K. Schenter ◽  
Christopher J. Mundy
Keyword(s):  
Ion Pairs ◽  
Electrolyte Solutions ◽  
Ion Solvation ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ongoing Debate ◽  
Mechanical Simulation ◽  
Solvation Free Energies

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known.

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