Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level

2017 ◽  
Vol 57 (10) ◽  
pp. 2476-2489 ◽  
Author(s):  
Meiting Wang ◽  
Pengfei Li ◽  
Xiangyu Jia ◽  
Wei Liu ◽  
Yihan Shao ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Free Energies ◽  
Efficient Strategy ◽  
Solvation Free Energies

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.

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
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