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  • Conference paper
    MACKRODT WC, HARRISON NM, SAUNDERS VR, ALLAN NL, TOWLER MD, APRA E, DOVESI Ret al., 1993,

    AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO

    , MEETING ON DIFFUSION PROCESSES IN TRANSITION METAL OXIDES, Publisher: TAYLOR & FRANCIS LTD, Pages: 653-666, ISSN: 0141-8610
  • Journal article
    MCCARTHY MI, HESS AC, HARRISON NM, SAUNDERS VRet al., 1993,

    A STUDY OF THE ENERGETICS OF THE CL2/MGO(001) INTERFACE USING CORRELATION CORRECTED PERIODIC HARTREE-FOCK THEORY

    , JOURNAL OF CHEMICAL PHYSICS, Vol: 98, Pages: 6387-6391, ISSN: 0021-9606
  • Journal article
    DOVESI R, ROETTI C, FREYRIAFAVA C, APRA E, SAUNDERS VR, HARRISON NMet al., 1992,

    ABINITIO HARTREE-FOCK TREATMENT OF IONIC AND SEMIIONIC COMPOUNDS - STATE-OF-THE-ART

    , PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 341, Pages: 203-210, ISSN: 0962-8428
  • Journal article
    HARRISON NM, SAUNDERS VR, APRA E, CAUSA M, DOVESI Ret al., 1992,

    CORRELATION FUNCTIONAL ESTIMATES OF THE DISPERSION INTERACTION IN SEMI-IONIC COMPOUNDS

    , JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 4, Pages: L261-L264, ISSN: 0953-8984
  • Journal article
    HARRISON NM, SAUNDERS VR, 1992,

    THE STRUCTURAL-PROPERTIES OF BETA-MGCL2 - AN ABINITIO STUDY

    , JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 4, Pages: 3873-3882, ISSN: 0953-8984
  • Book chapter
    Harrison NM, 1992,

    High Performance Graphics in Surface Science

    , Seeing is Believing, Editors: Vdensky, Holloway, Publisher: Adam Hilger Ltd
  • Conference paper
    HARRISON NM, 1992,

    THE USE OF HIGH-PERFORMANCE GRAPHICS WORKSTATIONS FOR SURFACE SCIENCE

    , CONF ON GRAPHICS IN SURFACE SCIENCE, Publisher: ADAM HILGER LTD, Pages: 11-25
  • Conference paper
    HARRISON NM, LESLIE M, 1992,

    THE DERIVATION OF SHELL-MODEL POTENTIALS FOR MGCL2 FROM AB-INITIO THEORY

    , 1991 ANNUAL CONF OF THE COLLABORATE COMPUTATIONAL PROJECT OF THE UKS SCIENCE AND ENGINEERING RESEARCH COUNCILS : MODELLING SOLIDS AND THEIR SURFACES, Publisher: GORDON BREACH SCI PUBL LTD, Pages: 171-174, ISSN: 0892-7022
  • Report
    Harrison NM, 1991,

    A Symmetry Analysis Package for Crystals, Polymers, Slabs and Molecules

    , CCLRC Daresbury Laboratory Technical Report, Publisher: CCLRC, DL/SCI/TM83T
  • Journal article
    HARRISON NM, DURHAM PJ, TEMMERMAN WM, 1989,

    ELECTRONS IN PARTIALLY ORDERED ALLOYS - AG0.5ZN0.5

    , JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 1, Pages: 3315-3324, ISSN: 0953-8984
  • Journal article
    JORDAN RG, ZEHNER DM, HARRISON NM, DURHAM PJ, TEMMERMAN WMet al., 1989,

    AN XPS INVESTIGATION OF THE ELECTRONIC-STRUCTURE IN AGZN

    , ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, Vol: 75, Pages: 291-295, ISSN: 0722-3277
  • Journal article
    Bilen CS, Harrison N, Morantz DJ, 1979,

    Influence of thermal transformations on room-temperature phosphorescence of doped hexamethylol-melamine

    , Polymer, Vol: 20, Pages: 1515-1521, ISSN: 0032-3861

    Room-temperature phosphorescence of a dopant in hexamethylolmelamine and in a related condensation resin is influenced by several physical and chemical changes involving water and condensation reactions. The latter affect the degree of cure and thus the influence of humidity on the methylol-methylol hydrogen bonding of the system. The transformations involved are investigated by thermal analysis and the results correlated with the specific effects of each transformation on phosphorescence intensity Initially, the transformations involve absorbed water and water of crystallinity. The subsequent condensation reactions producing water take place in two stages: the first reaction occurs in the molten phase, the second takes place at a higher temperature in the solid state. The two stages differ distinctly, showing endothermic and exothermic behaviour, respectively. Variations in phosphorescence intensity during high humidity exposure and drying cycles confirm the significance of absorbed water in the methylol-methylol hydrogen bonding of the system. © 1979.
  • Journal article
    Bilen CS, Harrison N, Morantz DJ, 1978,

    Unusual room temperature afterglow in some crystalline organic compounds

    , Nature, Vol: 271, Pages: 235-237, ISSN: 0028-0836

    STRONG room temperature phosphorescence studies of certain doped solid systems<sup>1-4</sup> have shown that the characteristic phosphorescence peak wavelengths agree with those established for the corresponding dopants dissolved in 77K systems; the room temperature lifetimes being smaller by a factor of 1.5-2, depending upon the nature of the matrix. We have recently observed an unusual new phenomenon - a weak afterglow from certain of the dopant compounds including carbazole, dibenzothiophene, dibenzofuran and triphenylene when examined as pure crystalline solids. This weak afterglow has different peak wavelengths and lifetimes, but in dilute solid solution form in room temperature resin systems there is no trace of the weak afterglow properties. Melting and resolidification of these pure aromatic compounds do not affect the weak afterglow, and, after vacuum sublimation of carbazole, the afterglow is still observed from the purified product. We believe that we can rule out an impurity effect and this view is reinforced as the afterglow intensifies after recrystallisation from ethanol. As the crystals probably improve on recrystallising, the crystal quality may play a role in this phenomenon.©1978 Nature Publishing Group.
  • Journal article
    Bilen CS, Harrison N, Morantz DJ, 1978,

    EFFECTS OF CRYSTALLINITY, CROSS-LINKING AND HYDROGEN BONDING ON THE STRONG ROOM TEMPERATURE PHOSPHORESCENCE OF DOPED METHYLOLMELAMINES.

    , Mol Cryst Liq Cryst, Vol: 52, Pages: 53-62

    The strong room-temperature phosphorescence of doped hexamethylolmelamine is reported. The dopant triplet emission sensitivity to differing relative humidity and to heating at various temperatures is investigated. These luminescence results correlate well with results from other thermal techniques such as TGA, DTA and DSC. Weight loss changes on heating indicate three distinct regions which are ascribed respectively to losses of absorbed water, water of crystallisation and water produced by condensation reactions, the latter generally resulting in crosslinking. The three categories of water show a complex relationship to the phosphorescence intensity of the system. An explanation of such behavior is based upon the influence of the absorbed water and the water of crystallization upon the effective hydrogen-bonding of the methylol groups present in the system, such groups being reduced in number upon cross-linking.
  • Journal article
    Morantz DJ, Bilen CS, Harrison N, 1978,

    Intrinsic afterglow of crystalline melamine and a derivative resin and its role in a strong room temperature phosphorescent system

    , Polymer, Vol: 19, Pages: 473-474, ISSN: 0032-3861
  • Book chapter
    Cora' F, Alfredsson M, Mallia G, Middlemiss DS, Mackrodt WC, Dovesi R, Orlando Ret al.,

    The Performance of Hybrid Density Functionals in Solid State Chemistry
  • Report
    Tomic S, Searle BG, Wander A, Harrison NM, Dent A, Mosselmans JFW, Inglesfield JEet al.,

    The DL EXCURV Package

    , The DL EXCURV Package, Publisher: STFC Daresbury Laboratory, DL-TR-2005-001

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Computational Materials Science

Computational Materials Science