23 March 2024 0 2K Report

I need to calculate the free energies of simple cations such as Cs+ and anions like Br- & I- in a water-DMF (1:3) mixed solvent, where some of these ions have complex interactions with (explicitly modeled) solvent molecules, leading to numerous conformations of solvated ions. I do not think that merely using implicit solvent models is sufficient. I want to know how best to appropriately consider the effects of ion solvation to obtain relatively accurate free energy values for these ions.

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