Dr. Barbara Montanari

Honorary Research Fellow

Permanent address:
Computational Materials Science Group
Computational Science and Engineering Department
CCLRC Rutherford Appleton Laboratory
Tel:             +44 (0)1235 77 8134 
Fax:            +44 (0)1235 44 5720
email: b.montanari@rl.ac.uk

Main Current Research Interests

  • Pressure-induced phase transformations in functional materials: the case of titania 
  •   Spin-polarisation in organic systems:
    • Prussian Blue analogues
    • C60 fullerenes (in collaboration with ISIS neutron source)
    • Graphite
    • Nanopods for 2 qubit manipulation (in collaboration with Oxford University)
  • Lattice vibrations at surfaces:
    • TiO2 rutile {110}
    • CO on Pt{110}
  • Transition metals adsorbed on transition metals oxide surfaces



List of Publications


Software development

  • Lattice dynamics and thermodynamics in  CASTEP 
  • Molecular dynamics in  CRYSTAL