A theoretical study of dysprosium(III) and holmium(III) in aqueous solution based on a quantum mechanical charge field-molecular dynamics (QMCF-MD) simulation is presented. The obtained structural and dynamical data were found to be in good agreement with several experimental and theoretical data. It is shown that the coordination number is constantly switching between eight and nine adopting square antiprismatic and tricapped trigonal prismatic configurations, thus supporting the interpretation of experimental data. (C) 2015 Elsevier B.V. All rights reserved.