John McGrady
Professor of Computational Inorganic Chemistry
My group's research interests lie in the electronic structure of inorganic systems. We have interests in a wide range of problems drawn from molecular and solid-state transition-metal chemistry as well as main-group reactivity, and as a result we apply a similarly diverse range of methodologies, from empirical theory (Extended Huckel) at one extreme to multi-configurational SCF techniques (CASSCF) at the other. Much of our work is done with DFT, both in molecular and solid-state contexts. We work closely with experimental groups around the world with shared interests in structure, magnetochemistry, electrochemistry and reactivity. At the moment we are particularly interested in;
- Electronic structure of Zintl-ion clusters
- The electronic structure of cluster compounds
- Metal-Metal Bonds
- Electronic structure of low-dimensional metal oxides
