New Strategies for Modelling Polyoxometalates. Polyoxometalates are a versatile class of genuine nanomaterials with remarkable chemical and physical properties and dimensions ranging from tens to tens of thousands of atoms. Designing functional materials which exploit their enormous potential is limited by practical difficulties in their structural characterization and restrictions on our ability to model their behaviour. In this project, we will develop a new strategy for computer modelling of ....New Strategies for Modelling Polyoxometalates. Polyoxometalates are a versatile class of genuine nanomaterials with remarkable chemical and physical properties and dimensions ranging from tens to tens of thousands of atoms. Designing functional materials which exploit their enormous potential is limited by practical difficulties in their structural characterization and restrictions on our ability to model their behaviour. In this project, we will develop a new strategy for computer modelling of polyoxometalates based on the classical molecular mechanics approach and high-level techniques. This novel line of attack will be exploited in the characterization of large and highly substituted derivatives which are key to developing functional materials.Read moreRead less