Department of Chemistry

Computational

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

Prof R J Deeth

  • Development and application of computational chemistry to systems containing transition metal centres

Prof C Domene

  • Membrane Proteins: ion channels, GPCRs, transporters
  • Enzymatic catalysis: oxygenases, oxygen sensing
  • Enhanced sampling techniques and free energy methods

Prof M S Islam

  • Electrode materials for lithium and sodium batteries
  • Solid electrolytes for solid-state batteries
  • Hybrid and inorganic perovskites for solar cells

Prof S C Parker

  • Computer simulation of crystal growth of inorganic solids
  • Computer simulation of zeolite structures and their reactivity
  • Computer simulation of minerals

Prof I H Williams

  • 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

Dr V Krewald

  • Properties and reactivity of inorganic complexes and catalysts
  • Small molecule transformations, e.g. water oxidation and dinitrogen photoactivation
  • Static and dynamic description of properties and processes with single- and multireference methods

Dr B Morgan

  • Lithium-ion solid electrodes and electrolytes
  • Theory of complex ionic transport in solids
  • The behaviour of crystal defects at surfaces and solid–solid interfaces "nanoionic" phenomena
  • Phase stability and polymorphism in nanostructured materials