Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD

► Mg2+ ion prohibits the first shell waters to act as H-bond acceptor. ► The ion strengthens the H-bonds between 1st and 2nd hydration shell. ► Mg2+ also destabilizes the H-bonds in 2nd hydration shell and beyond. ► H-Bond time correlation functions used as quantitative means of characterization.