Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques. Its applications range from the solvation energy of small molecules to the phase behavior of polymers and biomolecules. Mo...

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Bibliographic Details
Main Authors: Dipankar Roy, Andriy Kovalenko
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Thermo
Subjects:
molecular solvation theory
statistical mechanics
solvation thermodynamics
molecular simulations
electronic structure calculations
electrolytes
Online Access:https://www.mdpi.com/2673-7264/3/3/23

Internet

https://www.mdpi.com/2673-7264/3/3/23

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