New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions

2018 ◽  
Vol 15 (1) ◽  
pp. 371-381 ◽  
Author(s):  
Wenkun Wu ◽  
John Kieffer
Keyword(s):  
Free Energy ◽  
Aqueous Solutions ◽  
Small Molecules ◽  
Hybrid Method ◽  
Solvation Free Energy

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

Solvation free energy of the proton in acetonitrile

2021 ◽  
Vol 335 ◽  
pp. 116032
Author(s):  
Alhadji Malloum ◽  
Jeanet Conradie
Keyword(s):  
Free Energy ◽  
Solvation Free Energy
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