QMCF-MD simulations have been carried out for Pr(III), Nd(III), Pm(III) and Sm(III) ions in aqueous environment, employing ab initio quantum mechanical treatment for ion, first and second hydration shell. Interchanging prismatic structures are found for all ions, the main coordination number being 9, in good agreement with EXAFS experimental data. The ligand dynamics are characterized by first-shell mean residence times in the range of 50 to similar to 200 ps and by force constants for the Ln(III)-O(water) bond between 75 and 100 Nm(-1). (C) 2015 Elsevier B.V. All rights reserved.