New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions.
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DOI: 10.1021/acs.jctc.8b00615
Abstract: The ability to accurately predict the solvation free energies of ionic species using the appropriate thermodynamic cycle is of great importance in many areas of chemistry and biochemistry. To improve the accuracy of calculating solvation… read more here.
Keywords: calculation solvation; solvation free; free energy; solvation ... See more keywords