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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Principais autores:	Dipankar Roy, Andriy Kovalenko
פורמט:	Artigo
שפה:	Inglês
יצא לאור:	MDPI AG 2023-07-01
סדרה:	Thermo
נושאים:	molecular solvation theory statistical mechanics solvation thermodynamics molecular simulations electronic structure calculations electrolytes
גישה מקוונת:	https://www.mdpi.com/2673-7264/3/3/23
תגים:	הוספת תג אין תגיות, היה/י הראשונ/ה לתייג את הרשומה!