scholarly journals Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

2017 ◽  
Vol 147 (16) ◽  
pp. 161716 ◽  
Author(s):  
Timothy T. Duignan ◽  
Marcel D. Baer ◽  
Gregory K. Schenter ◽  
Chistopher J. Mundy
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Hard Spheres ◽  
Free Energies ◽  
Functional Theory ◽  
Solvation Free Energies ◽  
Charged Hard Spheres

Solvation Free Energies in Subsystem Density Functional Theory

2022 ◽  
Author(s):  
Moritz Bensberg ◽  
Paul L. Türtscher ◽  
Jan P. Unsleber ◽  
Markus Reiher ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Free Energies ◽  
Functional Theory ◽  
Solvation Free Energies
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