Simple and exact approach to the electronic polarization effect on the solvation free energy: Formulation for quantum-mechanical/ molecular-mechanical system and its applications to aqueous solutions

2012 ◽  
Vol 136 (21) ◽  
pp. 214503 ◽  
Author(s):  
Hideaki Takahashi ◽  
Atsushi Omi ◽  
Akihiro Morita ◽  
Nobuyuki Matubayasi
Keyword(s):  
Free Energy ◽  
Aqueous Solutions ◽  
Mechanical System ◽  
Polarization Effect ◽  
Solvation Free Energy ◽  
Quantum Mechanical ◽  
Electronic Polarization ◽  
Exact Approach ◽  
Energy Formulation

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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