Exploring unvisited regions to investigate solution properties: The backyard of H3O+ and its aggregates

► Unusual geometries for hydronium ions interacting with water/methanol are explored. ► Stronger than expected interactions are present in those regions. ► Hydronium-water force fields may require re-parameterization. ► New force fields may lead to solvation of hydronium in bulk water. ► Larger water capture cross section are expected for H+(H2O)n clusters in gas phase.