AIMD simulations of explicitly solvated metal cations could, in principle, provide unbiased insights into the structural properties of the solvation shells and mechanisms of the ligand exchange by describing the entire system at the QM level, thus overcoming the limitations of classical FFs and QM/MM methods. However, its high computational cost limits its use to small systems and picosecond timescale processes, often insufficient to obtain converged free energies and model ligand-exchange processes.