The Computational Research groups in Bath undertake theoretical studies on materials that are key to the development of modern society, and areas of research include developing a better understanding of battery materials, of ceramics, of metal oxides and how both organic and inorganic reactions occur on surfaces and substrates.
Staff research interests
- Oxide-ion and proton conducting oxide materials for fuel cells
- Novel phosphate and layered-oxide compounds for lithium ion batteries
- Defect chemistry of metal oxide surfaces and catalysts
- Computer simulation of crystal growth of inorganic solids
- Computer simulation of zeolite structures and their reactivity
- Computer simulation of minerals
- Transition states for asymmetric induction in stereoselective processes
- Transition states for biochemical processes and chemical processes in solution
- Transition-state structural variation and mechanistic change
- Next generation thin-film and quantum dot solar cells
- Hydrogen producing photocatalysts.
- Transparent conducting oxides
- Hybrid organic-inorganic semiconductor networks and interfaces.
- Lone pair containing oxides