Research Areas

  • Materials and devices for energy harvesting and storage
  • Materials for electronics and optoelectronics
  • Nanoscience, nanotechnology, and nanomaterials


  • Theory and application of quantum simulations: TB, BOP, DFT, GW
  • First-principles spectroscopies: Raman, IR, NMR, EPR, XPS, UPS, EELS
  • Materials design, high-throughput computations, and data mining
  • Open-source simulation software
  • Multiscale modelling


Where can you find us?

  • Postal address:

Materials Modelling Laboratory
Department of Materials
16 Parks Road
Oxford OX1 3PH
United Kingdom

  • Maps and directions:

Here you can find links and maps to all the buildings, including Hume-Rothery (where reception is, and visitors' parking spots).

We are here in the Rex Richards building. The building has an entry system, so you need to call someone on the phone to open the door for you.