Trinity College Dublin

Publications 2000

43. Sayle D.C. and Watson G.W.
    'Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal-oxides'
    Physical Chemistry Chemical Physics 2, 5491-5499 (2000)
    


42. Read M.S., Islam, M.S., Watson G.W., King F. and Hancock F.E.
    'Defect Chemistry and Surface Properties of LaCoO₃ '
    Journal of Materials Chemistry, 10, 2299-2306 (2000).
    


41. Watson G.W., Wall A. and Parker S.C.
    'Atomistic simulation if the effect of temperature and pressure on point defect formation in MgSiO₃ -perovskite and the stability of CaSiO₃-perovskite.'
    Journal of Physics: Condensed Matter, 12, 8427-8438 (2000).
    


40. Sayle D.C. and Watson G.W
    'Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxides'
    Journal of Materials Chemistry, 10, 2241-2243 (2000)
    


39. Bankhead M., Watson G.W., Hutchings G.J., Scott J., and Willock D.J.
    'Calculation of the energy profile for the fluorination of dichloromethane over an alpha-alumina catalyst'
    Applied Catalysis A: General 200, 263-274 (2000)
    


38. Watson G.W., Wells R.P.K., Willock D.J., and Hutchings G.J.
    'Ab initio simulation of the adsorption of ethene to the {111} surface of platinum'
    Journal of Physical Chemistry 104, 6439-6446 (2000).
    


37. Harris D.J., Harding J.H. and Watson G.W.
    'Computer simulation of the reactive element effect in NiO grain boundaries'
    Acta Materialia 48, 3039-3048 (2000)
    


36. Watson G.W., Wells R.P.K., Willock D.J. and Hutchings G.J.
    'p adsorption of ethene on to the {111} surface of copper. A periodic ab initio study of the effect of k -point sampling on the energy, atomic and electronic structure.'
    Surface Science 459, 93-103 (2000)
    


35. Sayle D.C., Catlow C.R.A., Harding J.H., Healy J.F., Maicaneanu S.A., Parker S.C., Slater B. and Watson G.W.
    'Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces'
    Journal of Materials Chemistry 10, 1315-1324 (2000).
    


34. de Leeuw N.H., Purton J.A., Parker S.C., Watson G.W. and Kresse G.
    'Density functional theory calculations of adsorption of water at the calcium oxide and calcium fluoride surfaces'
    Surface Science 452, 9-19 (2000).
    


33. Watson G.W. Wells R.P.K., Willock D.J and Hutchings G.J.
    'Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity.'
    Chemical Communications, 8, 705-706 (2000).
    


32. Robinson D.J., Davies L., McGuire N., Lee D.F., McMorn P., Willock D.J., Watson G.W., Page P.C.B., Bethell D. and Hutchings G.J.
    'Oxidation of thioethers and sulfoxides with hydrogen peroxide using TS-1 as catalyst'
    Physical Chemistry Chemical Physics, 2, 1523-1529 (2000).