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Professor Neil Allan
Professor Neil Allan
Professor of Physical Chemistry
MA, DPhil(Oxon), CChem
We use advanced simulation and modelling techniques to understand the properties of solids and surfaces at the atomic level. Historically most attention in chemistry has been paid to molecules, but it is now clear that ideas from atomistic simulation and ab initio quantum chemistry are capable of providing major insights into materials chemistry. Chemical ideas are proving highly valuable in many areas usually associated solely with condensed matter physics.
Our primary interest is in inorganic materials and in particular non-metallic solids, e.g. metal oxides, halides, sulphides. We study many aspects of these fascinating systems which are still not understood after at least half a century of hard work. These include the lattice, defect, electronic, magnetic and surface properties. The theoretical methods include lattice statics and dynamics, Monte Carlo and molecular dynamics and ab initio techniques.
- properties at the atomic level
- atomistic simulation
- quantum chemistry
- inorganic materials
- non-metallic solids
School of Chemistry
Research areas and groups
- Hart, JN, May, PW, Allan, NL, Hallam, KR, Claeyssens, F, Fuge, GM, Ruda, M & Heard, PJ 2013, Towards new binary compounds: Synthesis of amorphous phosphorus carbide by pulsed laser deposition. Journal of Solid State Chemistry, vol 198., pp. 466-474
- Taylor, CR, Bygrave, PJ, Hart, JN, Allan, NL & Manby, FR 2012, Improving density functional theory for crystal polymorph energetics. Physical Chemistry Chemical Physics, vol 14., pp. 7739-7743
- Pinilla, C, Davis, SA, Scott, TB, Allan, NL & Blundy, JD 2012, Interfacial storage of noble gases and other trace elements in magmatic systems. Earth and planetary science letters, vol 319., pp. 287-294
- Mohn, CE, Allan, NL & Stolen, S 2012, Structure of Nanoclusters on Oxide Substrates-Bi2O3 on SrTiO3. Nanoscience and nanotechnology letters, vol 4., pp. 178-181
- Gunn, DSD, Allan, NL, Foxhall, H, Harding, JH, Purton, JA, Smith, W, Stein, MJ, Todorov, IT & Travis, KP 2012, Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores. Journal of Materials Chemistry, vol 22., pp. 4675-4680
- Bygrave, PJ, Allan, NL & Manby, FR 2012, The embedded many-body expansion for energetics of molecular crystals. Journal of Chemical Physics.
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