In order to test whether explicit solvation (including solvating molecules) is also required for the realistic modeling of the nucleation process, we sought insights into the reaction where an imidazolate reacts with a ZnIm 3 cluster, which is already interacting with an ethanol solvent molecule. The final state would be the tetrahedral ZnIm 4 cluster, in which the imidazolate has displaced the solvent molecule: [ZnIm 3 E] - + Im -→ [ZnIm 4 ] 2-+ E . First, we investigated the interactions of ZnIm 3 clusters in an AIMD simulation of ZnIm 3 mixed with 29 ethanol molecules in a cubic simulation cell of length 14.6 Å. A snapshot of the simulation is shown in Figure .