Metal-organic frameworks are crystalline materials formed of organic and inorganic building blocks. The chemical space for synthesising these systems is large. There is immense potential for engineering novel functionality.
Electroactive hybrid solids
We are developing principles to control the optical properties, magnetism, and electrical conductivity of these materials. These principles include ion exchange, ligand modification, and defect engineering. Our research combines electronic structure theory and universal forcefields to build multi-scale models with the ability to accurately describe physical processes in nanoporous solids.
One major development has been a procedure to calculate the ionisation potentials, workfunctions, and band alignments of porous organic-inorganic frameworks. The procedure was first published in JACS and is implemented in the tool MacroDensity.