Computational Insights into Aqueous Speciation of Metal-Oxide NanoClusters: An In-Depth Study of the Keggin Phosphomolybdate

Abstract

Herein, we present a new computational methodology that unlocks the prediction of the complex multi-species multi-equilibria processes involved in the formation of complex metal-oxo nanoclusters. Relying on our recently introduced method named POMSimulator, we extended its capabilities and challenged its accuracy with the well-known phosphomolybdate [PMo