研究领域

Physical and Theoretical Chemistry

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.

近期论文

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Durbin, D, Allan, NL & Malardier-Jugroot, C, 2016, ‘Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study’. International Journal of Hydrogen Energy, vol 41., pp. 13116-13130 Purton, J, Allan, N & Gunn, D, 2016, ‘Simulations of doped CeO2 at finite dopant concentrations’. Solid State Ionics. Purton, J, Archer, A, Allan, NL & Gunn, DSD, 2016, ‘Growth of nano-domains in Gd-CeO2 mixtures: Hybrid Monte Carlo simulations’. Journal of Materials Chemistry A, vol 4., pp. 4592-4602 Tolladay, M, Scarpa, F, Ivanov, D & Allan, N, 2016, ‘Predicting piezoelectric effects in atomistic finite element simulations’. in: ICTAM2016 Book of Papers. Tealdi, C, Lavrentiev, MY, Mohn, CE & Allan, NL, 2016, ‘Perovskite solid solutions–a Monte Carlo study of the deep earth analogue (K, Na)MgF3’. Journal of Structural Chemistry, vol 57., pp. 257-266 Rodgers, WJ, May, PW, Allan, NL & Harvey, JN, 2015, ‘Three-dimensional kinetic Monte Carlo simulations of diamond chemical vapor deposition’. Journal of Chemical Physics, vol 142., pp. 214707 O'Donnell, KM, Martin, TL & Allan, NL, 2015, ‘Light Metals on Oxygen-Terminated Diamond (100): Structure and Electronic Properties’. Chemistry of Materials, vol 27., pp. 1306-1315 Purton, JA & Allan, NL, 2015, ‘Multi-million atom Monte Carlo simulation of oxide materials and solid solutions’. Computational Materials Science, vol 103., pp. 244-249 Gunn, DSD, Allan, NL & Purton, JA, 2014, ‘Adaptive kinetic Monte Carlo simulation of solid oxide fuel cell components’. Journal of Materials Chemistry C, vol 2., pp. 13407-13414 Archer, A, Foxhall, HR, Allan, NL, Gunn, DSD, Harding, JH, Todorov, IT, Travis, KP & Purton, JA, 2014, ‘Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization’. Journal of Physics: Condensed Matter, vol 26. Hart, JN, Cutini, M & Allan, NL, 2014, ‘Band gap modification of ZnO and ZnS through solid solution formation for applications in photocatalysis’. Energy Procedia, vol 60., pp. 32-36 Durbin, DJ, Allan, NL & Malardier-Jugroot, C, 2014, ‘Molecular hydrogen storage in fullerenes for use on board fuel cell vehicles’. in: Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Nano Science and Technology Institute, pp. 387-390