4f-in-core model core potentials for trivalent lanthanides

► Development of 4f-in-core model core potentials (MCPs) for trivalent lanthanides. ► Comparison between 4f-in-core large core MCPs (LC-MCPs) and 4f-in-valence MCPs. ► Potential calibration study. ► Hydration dynamics of trivalent lanthanide ions.