scholarly journals A study on the transferability of the sigma enlarging bridge function for an accurate evaluation of solvation free energy: The case of homonuclear Lennard-Jones diatomic solute solvated in a Lennard-Jones monatomic solvent

AIP Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 025310 ◽  
Author(s):  
Tatsuhiko Miyata ◽  
Naoya Yabuki
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Accurate Evaluation ◽  
Bridge Function ◽  
Lennard Jones

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
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