POMsDB: a QM derived molecular properties and parameters database for Polyoxometalates

Abstract

Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates, energies, IR spectrum, atomic charges) and force-field (FF) parameters to run molecular dynamic (MD) simulations in common MD programs. FF parameters in this database consist of nonbonded (atomic point charges, Lennard-Jones (LJ)) and bonded parameters. Three distinct types of DFT derived atomic charges and two sets of LJ parameters could be selected. In addition, two definitions of bonding intramolecular parameters are available: one where the POM behaves as a rigid object, and the other where bonds are flexible. By providing open access to the database via ioChem-BD, we seek to accelerate progress in this field enabling systematic molecular dynamics studies for a broad range of POMs in solution accelerating the understanding of assembly, crystal growth, nanomaterials formation of metal-oxo clusters.