Hydration of trivalent lanthanum revisited - An ab initio QMCF-MD approach

► Quantum mechanical charge field simulation of La3+ in aqueous environment. ► Results in excellent agreement with experimental data. ► Coordination numbers CN9 and CN10 with distinct hydration structures, rarely CN8. ► Identification of the νLa-O frequency and classification of the bond strength. ► Analysis of ligand angular radial distribution identifies structural motifs.