Nicholas Harrison

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http://www3.imperial.ac.uk/people/nicholas.harrison#nhpwp

Articles in Scholarly Journals [Incomplete List]

  1. Vibrational Analysis Study of Aluminum Trifluoride Phases
    Journal of Physical Chemistry A, vol. 111, no. 26, pp. 5813–5819, 2007
  2. The Journal of Physical Chemistry B, vol. 110, no. 16, pp. 8314–8319, 2006
  3. A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface
    Surface Science, vol. 600, no. 2, pp. 305–317, 2006
  4. Ab initio studies of aluminium fluoride surfaces
    Journal of Materials Chemistry, vol. 16, no. 20, p. 1906, 2006
  5. Li sites and phase stability in TiO2-anatase and Zr-doped TiO2-anatase
    Journal of Materials Chemistry, vol. 16, no. 20, p. 1973, 2006
  6. Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]
    The Journal of Chemical Physics, vol. 124, no. 10, p. 107101, 2006
  7. Theoretical analysis of strain and strain decay in InAs/GaAs(001) multilayer quantum dot growth
    Journal of Applied Physics, vol. 99, no. 9, p. 093522, 2006
  8. Identification of possible Lewis acid sites on the ß-AlF3(100) surface: an ab initio total energy study
    Physical Chemistry Chemical Physics, vol. 7, no. 23, p. 3989, 2005
  9. Structure and properties of ilmenite from first principles
    Physical Review B, vol. 71, no. 7, 2005
  10. High-pressure phases of FeTiO_{3} from first principles
    Physical Review B, vol. 72, no. 2, 2005
  11. Revisiting the Surface Structure of TiO_{2}(110): A Quantitative low-Energy Electron Diffraction Study
    Physical Review Letters, vol. 94, no. 24, 2005
  12. A density functional study of water and methanol chemisorption on MgO(110)
    Surface Science, vol. 591, no. 1-3, pp. 13–22, 2005
  13. The Journal of Physical Chemistry B, vol. 109, no. 48, pp. 22935–22938, 2005
  14. First principles predictions for intercalation behaviour
    Solid State Ionics, vol. 175, no. 1-4, pp. 829–834, 2004
  15. Metal-insulator and magnetic transition of NiO at high pressures
    Physical Review B, vol. 69, no. 3, 2004
  16. Orthorhombic distortion on Li intercalation in anatase
    Physical Review B, vol. 69, no. 5, 2004
  17. Electronic and magnetic structure of LaMnO_{3} from hybrid periodic density-functional theory
    Physical Review B, vol. 69, no. 8, 2004
  18. Electronic structure of CaCuO_{2} from the B3LYP hybrid density functional
    Physical Review B, vol. 69, no. 13, 2004
  19. Magnetic properties of polymerized C_{60}: The influence of defects and hydrogen
    Physical Review B, vol. 70, no. 4, 2004
  20. Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange
    Physical Review B, vol. 70, no. 9, 2004
  21. First-principles study of H intercalation in rutile TiO_{2}
    Physical Review B, vol. 70, no. 16, 2004
  22. Ab initio theory of magnetic interactions at surfaces
    Journal of Physics: Condensed Matter, vol. 16, no. 26, pp. S2557–S2574, 2004
  23. Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111)
    Physical Review B, vol. 68, no. 23, 2003
  24. Surface to bulk charge transfer at an alkali metal/metal oxide interface
    Surface Science, vol. 547, no. 1-2, pp. L859–L864, 2003
  25. A new phase of lithiated titania predicted from first principles
    Chemical Physics Letters, vol. 371, no. 1-2, pp. 150–156, 2003
  26. Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(0 0 1)
    Surface Science, vol. 522, no. 1-3, pp. 185–197, 2003
  27. The structure of higher defective ZnO?
    Surface Science, vol. 529, no. 3, pp. L281–L284, 2003
  28. Diffusion of Li-ions in rutile. An ab initio study
    Solid State Ionics, vol. 157, no. 1-4, pp. 35–38, 2003
  29. Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles
    Solid State Ionics, vol. 152-153, pp. 189–194, 2002
  30. Structural deformations in lithium doped titanium dioxide
    Computational Materials Science, vol. 24, no. 1-2, pp. 235–240, 2002
  31. Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results
    Surface Science, vol. 504, no. 1-2, pp. 115–124, 2002
  32. First-principles calculations of the phase stability of TiO_{2}
    Physical Review B, vol. 65, no. 22, 2002
  33. Density-functional simulations of lithium intercalation in rutile
    Physical Review B, vol. 65, no. 23, 2002
  34. New ultrasoft pseudopotentials for the study of silicates
    Molecular Simulation, vol. 28, no. 3, pp. 213–237, 2002
  35. The stability of polar oxide surfaces: The interaction of H[sub 2]O with ZnO(0001) and ZnO(0001̄)
    The Journal of Chemical Physics, vol. 115, no. 5, p. 2312, 2001
  36. Effect of Diffusion on Lithium Intercalation in Titanium Dioxide
    Physical Review Letters, vol. 86, no. 7, pp. 1275–1278, 2001
  37. Stability of Polar Oxide Surfaces
    Physical Review Letters, vol. 86, no. 17, pp. 3811–3814, 2001
  38. The Journal of Physical Chemistry B, vol. 105, no. 26, pp. 6191–6193, 2001
  39. The structure of the reduced rutile TiO2(100) 1×3 reconstruction
    Surface Science, vol. 479, no. 1-3, pp. L375–L381, 2001
  40. The structural relaxation of the a-Al2O3(0001) – an investigation of potential errors
    Chemical Physics Letters, vol. 341, no. 5-6, pp. 412–418, 2001
  41. On the prediction of band gaps from hybrid functional theory
    Chemical Physics Letters, vol. 342, no. 3-4, pp. 397–401, 2001
  42. First principles simulation of surfaces and interfaces
    Computer Physics Communications, vol. 137, no. 1, pp. 59–73, 2001
  43. Analytical Hartree-Fock gradients for periodic systems
    International Journal of Quantum Chemistry, vol. 82, no. 1, pp. 1–13, 2001
  44. An ab initio study of ZnO(1010)
    Surface Science, vol. 457, no. 1-2, pp. L342–L346, 2000
  45. An ab initio study of a-Al2O3(0001): the effects of exchange and correlation functionals
    Surface Science, vol. 458, no. 1-3, pp. 25–33, 2000
  46. An ab-initio study of ZnO(1120)
    Surface Science, vol. 468, no. 1-3, pp. L851–L855, 2000
  47. Chlorine adsorption on the Cu(111) surface
    Chemical Physics Letters, vol. 317, no. 3-5, pp. 282–289, 2000
  48. The physical and electronic structure of the rutile (001) surface
    Surface Science, vol. 446, no. 1-2, pp. 119–127, 2000
  49. The influence of soft vibrational modes on our understanding of oxide surface structure
    Faraday Discussions, vol. 114, pp. 305–312, 1999
  50. Journal of Physics: Condensed Matter, vol. 8, no. 22, pp. 3993–4000, 1999
  51. Journal of Physics: Condensed Matter, vol. 11, no. 26, pp. 5007–5019, 1999
  52. First-principles study of potassium adsorption on TiO_{2} surfaces
    Physical Review B, vol. 59, no. 23, pp. 15457–15463, 1999
  53. Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO_{2} (100) surface
    Physical Review B, vol. 59, no. 3, pp. 2320–2326, 1999
  54. Transition metal materials: a first principles approach to the electronic structure of the insulating phase
    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 356, no. 1735, pp. 75–88, 1998
  55. Journal of Physics: Condensed Matter, vol. 10, no. 38, pp. 8447–8458, 1998
  56. Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
    Physical Review Letters, vol. 80, no. 4, pp. 762–765, 1998
  57. Surface Review and Letters, vol. 5, no. 1, p. 337, 1998
  58. The electronic structure of Si(100) 2 × 1_Cl: reinterpreting ARP measurements
    Surface Science, vol. 398, no. 3, pp. 301–307, 1998
  59. Ab initio simulation of molecular processes on oxide surfaces
    Faraday Discussions, vol. 106, pp. 135–154, 1997
  60. Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters
    Journal of Materials Chemistry, vol. 7, no. 12, pp. 2543–2546, 1997
  61. An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2
    Surface Science, vol. 384, no. 1-3, pp. 192–200, 1997
  62. An ab initio study of the magnetic coupling in bi-metallic CrIII cyanides
    Chemical Physics Letters, vol. 266, no. 5-6, pp. 507–511, 1997
  63. First-principles spin-polarized calculations on the reduced and reconstructed TiO2 (110) surface
    Physical Review B, vol. 55, no. 23, pp. 15919–15927, 1997
  64. Molecular dynamics study of TiO2 microclusters
    Journal of Materials Chemistry, vol. 6, no. 8, p. 1385, 1996
  65. Structure of the a-Cr_{2}O_{3} (0001) surface: An ab initio total-energy study
    Physical Review B, vol. 54, no. 19, pp. 14066–14070, 1996
  66. Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations
    Chemical Physics Letters, vol. 250, no. 1, pp. 66–70, 1996
  67. An ab initio Hartree-Fock investigation of galena (PbS)
    Chemical Physics Letters, vol. 257, no. 5-6, pp. 627–632, 1996
  68. First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
    Chemical Physics Letters, vol. 261, no. 3, pp. 246–252, 1996
  69. The TiO2(100)(1 × 3) reconstruction: insights from ab initio calculations
    Surface Science, vol. 364, no. 3, pp. 431–438, 1996
  70. Ab initio study of high pressure phase transition in GaN
    Journal of Physics and Chemistry of Solids, vol. 55, no. 11, pp. 1357–1361, 1994
  71. Ab initio study of ZnO (101¯0) surface relaxation
    Physical Review B, vol. 49, no. 16, pp. 11153–11158, 1994
  72. Ab initio determination of the bulk properties of MgO
    Physical Review B, vol. 49, no. 13, pp. 8574–8582, 1994