Publications: Prof. Nicholas M Harrison

  1. Geometric structure of TiO2(110)(1x1) : Confirming Experimental Conclusions
    W. Busayaporn, X. Torrelles, A. Wander, S. Tomic, A. Ernst, B. Montanari, N. M. Harrison, O. Bikondoa, I. Joumard, J. Zegenhagen, G. Cabailh, G. Thornton, and R. Lindsay
    Phys. Rev. B 81 153404 (2010)
    Online Version

  2. Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction
    C. L. Bailey, S. Mukhopadhyay, A. Wander, B. G. Searle, J. M. Carr and N. M. Harrison
    Phys. Chem. Chem. Phys. DOI: 10.1039/b920542j, (2010)
    Online version

  3. Structural Transformations in Graphene Studied with High Spatial and Fast Temporal Resolution
    Jamie H. Warner, Mark H. Rummeli, Ling Ge, Thomas Gemming, Barbara Montanari, Nicholas M. Harrison, Bernd Buchner, G. Andrew D. Briggs
    Nature Nanotechnology 4 500 (2009)

  4. Stability of the Ferromagnetic State in a Mixed sp2-sp3 Carbon System
    L. Pisani, B. Montanari and N. M. Harrison
    Phys. Rev. B80 104415 (2009)
    Online version

  5. Effects of doping on electronic structure and correlations in carbon peapods
    L. Ge, John H. Jefferson, B. Montanari, N. M. Harrison, D. G. Pettifor and G. A. D. Briggs
    ACS Nano ASAP (2009)
    Online version 705kB
    DOI 10.1021/nn8008454

  6. The Metal-Insulator Transition in the Ti4O7 Magneli Phase
    Leandro Liborio, Giuseppe Mallia, Nicholas M Harrison
    Phys. Rev. B 79 245133 (2009)
    Online version 886kB

  7. Electronic structure of III-V's semiconductors from B3LYP and PBE0 functionals
    S. Tomic, N.M. Harrison Proceedings of the 29th International Conference on the Physics of Semiconductors (ICPS-08) 27 July - 1 August 2008, Rio de Janeiro, Brazil. (ed. M. J. Caldas and N. Studart, (AIP Conference Proceedings) Tu PA2 079 (in press 2009)
    Online version 116kB

  8. Electronic Structure of Lewis Acid Sites on High Surface Area Aluminium Fluorides: A Combined XPS and Ab Initio Investigation
    Anna Makarowicz, Christine L. Bailey, Norbert Weiher, Erhard Kemnitz, Sven L.M. Schroeder, Sanghamitra Mukhopadhyay, Adrian Wander, Barry G. Searle and Nicholas M. Harrison
    Phys. Chem. Chem. Phys. (in press 2009)

  9. Density functional study of the magnetic coupling in V(TCNE)2
    Giulia C. De Fusco, Leonardo Pisani, Barbara Montanari, Nicholas M. Harrison
    Phys. Rev. B. 79 085201 (2009)
    Online version 481kB

  10. Electronic Structure of QD Arrays: Application to Intermediate-Band Solar Cells
    S Tomic, N M Harrison, T S Jones
    Procedings: 7th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD 07) Newark Sept 2007 (2008)
    Online version 570kB

  11. The Group III-V Semiconductor Energy Gaps as Predicted by the B3LYP Hybrid-Exchange Functional
    S. Tomic, B Montanari and N M Harrison
    Physica E 40 2125 (2008)
    Online version 137kB

  12. Modelling Spin Interactions in Carbon Peapods using Hybrid Exchange Density Functional Theory
    L. Ge, B. Montanari, J. H. Jefferson, D. G. Pettifor, N. M. Harrison, G.A.D. Briggs
    Phys. Rev. B 77 235416 (2008)
    Online version 454kB

  13. Investigating the Lewis Acidity of Aluminium Fluoride Surfaces
    C.L. Bailey, S. Mukhopadhyay, A. Wander and N.M. Harrison
    Journal of Physics.: Conference Proceedings, 100,, 012009, (2008)

  14. Adsorption of HF and HCl on the β-AlF3 surface,
    C.L. Bailey, A. Wander, S. Mukhopadhyay, B.G.Searle and N.M. Harrison,
    Phys. Chem. Chem. Phys. 10 2918 (2008)
    Online version 840kB

  15. First Principles Characterisation of Aluminium Trifluoride Catalysts,
    C.L. Bailey, S. Mukhopadhyay, A. Wander, B.G.Searle and N.M. Harrison,
    Proceedings: Conference on Ab Initio Simulation of Crystalline Solids, Torino, Spet. 2008 117, 12004, (2008)

  16. Characterization of Lewis acid sites on the (100) surface of β-AlF3: Ab initio calculations of NH3 adsorption
    C.L. Bailey, A. Wander, S. Mukhopadhyay, B.G. Searle, and N.M. Harrison
    J. Chem. Phys. 128 224703 (2008)
    Online version 817kB

  17. Dynamics of Paramagnetic Metallofullerenes in Carbon Nanotube Peapods
    J. H. Warner, A. A. R. Watt, L. Ge, K. Porfyrakis, T. Akachi, H. Okimoto, Y. Ito, A. Ardavan, B. Montanari, J. H. Jefferson, N. M. Harrison, H. Shinohara, G. A. D. Briggs
    Nano Lett. 8 1005 (2008)
    Online version 1.5MB

  18. Onsite Interband Excitations in Resonant Inelastic X-ray Scattering from Cu2O
    J.P. Hu, D.J. Payne, R.G. Egdell, P.-A. Glans, T. Learmonth, K.E. Smith, J Guo and N. M. Harrison
    Phys. Rev. B 77 155115 (2008)
    Online version 262kB

  19. Thermodynamics of Oxygen Defective Magneli Phases in Rutile: A First Principles Study
    L. Liborio and N. M. Harrison
    Phys. Rev. B 77 10, 4104 (2008)
    Online version 3.4MB

  20. Steps, Microfacets and Crystal Morphology: An ab initio Study of β-AlF3 Surfaces
    A Wander, C L Bailey, S Mukhopadhyay, B G Searle and N M Harrison
    J. Phys. Chem. C. 112, 6517 (2008)
    Online version 440kB

  21. A Defective Graphene Phase Predicted to be a Room Temperature Ferromagnetic Semiconductor
    L. Pisani, B. Montanari and N. M. Harrison
    New J. Phys. 10 033002 (2008)
    Online version 685kB

  22. An ab initio Study of Oxygen Adsorption on Tin Dioxide
    M Habgood and N M Harrison
    Surf. Sci. 602, (5), 1072, (2008)
    Online version 596kB

  23. Ab Initio Surface Thermodynamics in Multi Component Environments
    C.L. Bailey, A. Wander, S. Mukhopadhyay, B.G.Searle and N.M. Harrison
    DL Technical Report DL-TR-2007-004 (2007)
    Online version 287kB

  24. Electronic Structure of QD Arrays: Application to Intermediate-Band Solar Cells
    S Tomic, N M Harrison, T S Jones
    Proceedings of the 7th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD '07) 24-27 September, Delaware, Newark (DE) USA
    IEEE, LEOS Press, NY, p81-82 (2007)

  25. Stability of AlF3 (01-12) Surface in H2O and HF Environments: An Investigation using Hybrid Density Functional Theory and Atomistic Thermodynamics
    S. Mukhopadhyay, C.L. Bailey, A. Wander, B.G. Searle, S.L.M. Schroeder, R. Lindsay and N.M. Harrison
    Surf. Sci. 601 4433 (2007)
    Online version 813kB

  26. Density functional study of the electronic and vibrational properties of TiOCl
    L. Pisani, R. Valenti, B. Montanari, N.M. Harrison
    Phys. Rev. B 76 235126 (2007)
    Online version 472kB

  27. The Electronic Structure of SrCu2O2 Studied by Vacuum Ultraviolet Photoemmision and hybrid exchange density functional theory calculations
    J Hu, D J Payne, R G Egdell, N M Harrison and V R Dhanak
    Chem. Phys. Lett. 450 39-43 (2007)
    Online version 916kB

  28. Vibrational Analysis Study of Aluminum Trifluoride Phases
    U Groß, S Rüdiger, E Kemnitz, K Brzezinka, S Mukhopadhyay, C Bailey, A Wander and N Harrison
    J Phys Chem A 111 5813 (2007)
    Online version 764kB

  29. Magnetic Moment and Coupling Mechanism in Iron-Doped Rutile TiO2 from First Principles
    G. Mallia and N. M. Harrison
    Phys. Rev. B 75 165201 (2007)
    Online version 734kB

  30. Electronic and Magnetic Properties of Graphitic Ribbons
    L. Pisani, J. A. Chan, B. Montanari and N. M. Harrison
    Phys. Rev. B 75 064418 (2007)
    Online version 712kB

  31. Analysis of strain-decay in InAs/GaAs(001)multilayer quantum dot growth
    S. Tomic, P. Howe, N. M. Harrison and T. S. Jones,
    28th International Conference on the Physics of Semiconductors (ICPS-06) Vienna, Austria, ed. W. Jantsch and F. Schaffler, pp 89-90 (AIP Conference Proceedings) (2007)
    Online version 386kB

  32. Ab Initio Studies of Aluminium Fluoride Surfaces
    A. Wander. CL Bailey, S. Mukhopadhyay and N. M. Harrison
    J. Mat. Chem. 16 1906 (2006)
    Online version 396kB

  33. Li sites and phase stability in TiO2-anatase and Zr-doped TiO2-anatase
    M Koudriachova and N M Harrison
    J. Mat. Chem. 16 1973 (2006)
    Online version 254kB

  34. Aluminum Chloride as a Solid is Not a Strong Lewis Acid
    Murthy JK, Gross U, Rudiger S, Rao VV, Kumar VV, Wander A, Bailey CL, Harrison NM, Kemnitz E
    J. Phys. Chem. B. ,110 8314 (2006)
    Online version 313kB

  35. Comment on "About the calculation of exchange coupling constants using density functional theory : the role of self interaction error"[J Chem Phys 123, 164110, 2005]
    C. Adamo, V. Barone, R Broer, M Filatov, NM Harrison, F Illas, JP Malrieu, IDR Moreira
    J. Chem. Phys. 124 107101 (2006)

  36. Theoretical analysis of strain and strain-decay in InAs/GaAs(001) multilayer quantum dot growth
    S. Tomic, P. Howe, N. M. Harrison and T. S. Jones,
    J. Appl. Phys. 99, issue 8(2006)
    Online version 594kB

  37. Ferromagnetism in defective Rh-C60 and the influence of hydrogen.
    J. A. Chan, B. Montanari and N. M.Harrison,
    in "Carbon-based magnetism: an overview of the magnetism of metal-free carbon-based compounds and materials", p. 523-540, ed. T. Makarova and F. Palacio, Elsevier (2006).

  38. Implementation of Nudged Elastic Band in CRYSTAL
    C.L. Bailey, A. Wander, B.G.Searle and N.M. Harrison
    DL Technical Report DL-TR-2005-003 (2005)

  39. The DL_EXCURV Package
    S. Tomic, B. G. Searle, A. Wander, N. M. Harrison, A. Dent and J. Inglesfield DL Technical Report DL-TR-2005-001 (2005)

  40. A quantum-mechanical study of vinyl fluoride adsorbed on the rutile TiO2 (110) surface.
    J. Scaranto, G. Mallia, S. Giorgianni, C. M. Zicovich-Wilson, R. Dovesi, N. M. Harrison
    Surf. Sci. 600 305 (2006)
    Online version 596kB

  41. The Composition and Structure of the α-AlF3 (0001) Surface
    A. Wander, B. G. Searle, C. Bailey and N. M. Harrison
    J. Phys. Chem. B 109 22935 (2005)
    Online version 204kB

  42. Identification of Possible Lewis Acid Sites on the β-AlF3(100) Surface; An ab initio Total Energy Study
    A. Wander, B. G. Searle, C. Bailey and N. M. Harrison
    Phys. Chem. Chem. Phys. 7 (23) 3989 (2005)
    Online version 708kB

  43. A density functional theory study of water and methanol chemisorption on MgO (110)
    I D. Gay and N. M. Harrison
    Surf. Sci. 591 13 (2005)
    Online version 335kB

  44. Hybrid density functional study of organic magnetic crystals: bi metallic CrIII cyanides and rhombohedral C60
    J. A. Chan, B. Montanari, W. L. Chan and N. M. Harrison
    Mol. Phys. 103 2573 (2005).
    Online version 5.7MB

  45. High Pressure Phases of FeTiO3 from First Principles
    N. C. Wilson, S. P. Russo, J. Muscat and N. M. Harrison
    Phys. Rev. B 72 024110 (2005)
    Online version 218kB

  46. Revisiting the surface structure of TiO2(110): A quantitative low energy electron diffraction study
    R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton and N. M. Harrison
    Phys. Rev. Lett. 94 246102 (2005)
    Online version 239kB

  47. Structure and Properties of Ilmenite from First Principles
    N C Wilson, J Muscat, D Mkhonto, PE Ngoepe and N M Harrison
    Phys. Rev. B, 71 075202 (2005).
    Online version 271kB

  48. The DL_EXCURV Package
    S. Tomic, B. G. Searle, A. Wander, N. M. Harrison, A. Dent and J. Inglesfield
    DL Technical Report DL-TR-2005-001, 2005

  49. First Principles Predictions for Intercalation Behaviour
    M.V. Koudriachova, N.M. Harrison and S.W. de Leeuw
    2004, Solid State Ionics. 175 829
    Online version 901kB

  50. A First Principles Study of Hydrogen Intercalation in Rutile TiO2
    M. V. Koudriachova, S. W. de Leeuw and N. M. Harrison
    2004, Phys. Rev. B, 70 165421
    Online version 203kB

  51. Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange
    Xiaobing Feng and N. M. Harrison
    2004, Phys. Rev. B70, 092402
    Online version 34kB

  52. Magnetic properties of polymerized C60: The influence of defects and hydrogen
    J. A. Chan, B. Montanari, J. D. Gale, S. M. Bennington, J. W. Taylor, and N. M. Harrison
    2004, Phys. Rev. Rapid. Commun. B70, 041403
    Online version 352kB

  53. Ab Initio Theory of Magnetic Interactions at Surfaces
    C. Sousa, C de Graaf, N. Lopez, N.M. Harrison and F. Illas
    2004, J Phys CM16, S2557
    Online version 274kB

  54. The Electronic Structure of CaCuO2 from the B3LYP hybrid density functional
    Xiao-Bing Feng and N. M. Harrison
    2004, Phys. Rev. B, 69, 132502
    Online version 63kB

  55. Electronic and magnetic structure of LaMnO3 from hybrid periodic density functional theory
    D. Munoz, N. M. Harrison and F. Illas
    2004, Phys. Rev. B, 69, 085115
    Online version 94kB

  56. Orthorhombic Distortion on Li Intercalation in Anatase
    M. V. Koudriachova, S. W. de Leeuw and N. M. Harrison
    2004, Phys. Rev. B, 69 054106
    Online version 488kB

  57. Pressure induced instabilities in bulk TiO2 rutile
    B. Montanari and N. M. Harrison
    2004, J. Phys CM, 16, 273
    Online version 349kB

  58. Spin singlet formation in MgTi2O4: evidence of a chiral dimerization pattern
    M. Schmidt, W. Ratcliff II, P. G. Radaelli, K. Refson, N. M. Harrison and S. W. Cheong
    2004, Phys. Rev. Lett., 92, 056402
    Online version 367kB

  59. The Metal-Insulator and Magnetic Transition of NiO at High Pressures
    Xiao-Bing Feng and N. M. Harrison
    2004, Phys. Rev. B, 69 035114
    Online version 65kB

  60. Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111)
    A. Wander, I. J. Bush, and N. M. Harrison
    2003 Phys. Rev. B,68, 233405
    Online version 32kB

  61. Surface to bulk charge transfer at an alkali metal/metal oxide interface
    R. Lindsay, E. Michelangeli, B. G. Daniels, M. Polcik, A. Verdini, L. Floreano, A. Morgante, J. Muscat, N.M. Harrison and G. Thornton
    2003, Surf. Sci. Lett., 547, L859
    Online version 324kB

  62. The Structure of Highly Defective ZnO(10-10)
    A. Wander, N. M. Harrison
    2003, Surf. Sci., 529, L281
    Online version 101kB

  63. A New Phase of Lithiated Titania Predicted from First Principles
    M. V. Koudriachova, S. W. De Leeuw, N. M. Harrison
    2003, Chem. Phys. Lett., 371, p. 150

  64. Diffusion of Li-ions in rutile. An Ab Initio Study
    M. V. Koudriachova, N. M. Harrison, S. W. De Leeuw
    2003, Solid State Ionics, 157, p. 35

  65. Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)
    D. Domínguez-Ariza, C. Sousa, N. M. Harrison, M. V. Ganduglia-Pirovano, F. Illas
    2003, Surface Science, 522, p. 185
    Online version 945kB

  66. An Introduction to Density Functional Theory
    N. M. Harrison
    2003, in Computational Materials Science, NATO Science Series III, Ed. Catlow and Kotomin, 187, IOS Press.

  67. Open Circuit Voltage Profile for Li-intercalation in rutile and anatase
    M. V. Koudriachova, N. M. Harrison, S. W. De Leeuw
    2002, Solid State Ionics (Part A Sp Iss), 152, p. 189
    Abstract

  68. Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations
    B Montanari, N M Harrison
    2002, Chem. Phys. Lett., 364, p. 528
    Online version 111kB

  69. Structural Deformations in lithium doped titanium dioxide
    M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw
    2002, Comp. Mat. Sci., 24, p. 235
    Abstract

  70. First Principles Calculations of the Phase Stability of TiO2
    J. Muscat, V Swamy, N M Harrison
    2002, Phys Rev B, 65, p. 224112
    Online version 7.8MB

  71. Density-functional simulations of lithium intercalation in rutile
    Marina V. Koudriachova, Nicholas M. Harrison and Simon W. de Leeuw.
    2002, Phys. Rev. B., p. 235423
    Online version 757kB

  72. New Ultra-Soft Pseudopotentials for the Simulation of Silicates
    B. Civalleri, N. M. Harrison
    2002, Mol. Sim., 28, p. 213
    Abstract

  73. Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results
    V. Swamy, J. Muscat, J. D. Gale, N. M. Harrison
    2002, Surf. Sci., 504, p. 115
    Abstract

  74. Surface model and exchange correlation functional effects on the description of Pd/α-Al2O3(0001)
    J. R. B. Gomes, F. Illas, N. Cruz Hernandez, J. F. Sanz, A. Wander, N. M. Harrison
    2002, J. Chem. Phys., 116, p. 1684
    Abstract

  75. Effect of diffusion of lithium intercalation in titanium dioxide
    M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw
    2001, Phys. Rev. Lett., 86, pp. 1275-1278
    Online version 77k

  76. The Stability of Polar Oxide Surfaces: The Interaction of H2O with ZnO(0001) and ZnO(000-1)
    A. Wander, N. M. Harrison
    2001, J. Chem. Phys., 115, p. 2312
    Abstract

  77. On the prediction of band gaps from hybrid-exchange density functional theory
    J. Muscat, A. Wander, N. M. Harrison
    2001, Chemical Physics Letters, 342, p. 397
    Online version 70k

  78. An ab initio Study of Hydrogen Adsorption on ZnO(10-10)
    A. Wander and N. M. Harrison
    2001, Journal of Physical Chemistry B, 105, p. 6191
    Abstract

  79. The Structural Relaxation of the a-Al2O3 (0001) - An Investigation of Potential Errors
    J.R.B. Gomes, I. de P.R. Moreira, P. Reinhardt, A. Wander, B. G. Searle, N. M. Harrison, F. Illas
    2001, Chemical Physics Letters, 341, p. 412
    Online version 80k

  80. The structure of the reduced rutile TiO2 (100) 1x3 reconstruction
    P. J. D. Lindan, N. M. Harrison
    2001, Surf. Sci. Lett., 479, p. 375
    Abstract

  81. First Principles Simulation of Surfaces and Interfaces
    N. M. Harrison
    2001, Comp. Phys. Commun. CCP3 Special Edition, 137, p. 59
    PostScript version 6.6MB

  82. Theoretical Study of Chlorine Adsorption on the Ag(111) Surface
    K. Doll, N. M. Harrison
    2001, Phys. Rev. B., 63, p. 165410
    Online version pdf

  83. The Stability of Polar Oxide Surfaces
    A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T.S. Turner, G.Thornton, N. M. Harrison
    2001, Physical Review Letters, 86, p. 3811
    Online version 142k

  84. The Hardest Known Oxide
    L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Swamy, J. Muscat, N. M. Harrison, R. Ahuja, B. Holm, B. Johansson
    2001, Nature, 410, p. 653
    Online version pdf

  85. Analytic Hartree-Fock Gradients for Periodic Systems
    K. Doll, V. R. Saunders, N.M. Harrison
    2000, Int. J. Quan. Chem., 82, pp. 1-13
    Online version 220kB

  86. An ab initio Study of ZnO(11-20)
    A. Wander, N. M. Harrison
    2000, Surface Science Letters, 486, p. L851
    Abstract

  87. An Ab Initio Study of α-Al2O3(0001): The Effect of Exchange and Correlation Functionals
    A. Wander, B. Searle and N. M. Harrison
    2000, Surface Science, 458, p. 25
    Online version 132kB

  88. An ab initio Study of ZnO(10-10)
    A. Wander and N. M. Harrison
    2000, Surface Science, 457, p. L342
    Online version 180kB

  89. The physical and electronic structure of the rutile (001) surface
    J. Muscat, N. M. Harrison
    2000, Surf. Sci., 446, p. 119

  90. Chlorine adsorption on the Cu(111) surface
    K. Doll, N. M. Harrison
    2000, Chem. Phys. Letters, 317, p. 282
    PostScript version

  91. The influence of soft vibrational modes on our understanding of oxide surface structure
    N. M. Harrison, X. G. Wang, J. Muscat and M. Scheffler
    1999, Faraday Discussions, 114, pp. 305-312, (The Royal Society of Chemistry)
    Online version 199kB

  92. A density functional study of lithium bulk and surfaces
    K Doll, NM Harrison, VR Saunders
    1999, J. Phys.: Condensed Matter, 11, p. 5007
    Abstract
    PostScript version

  93. First-principles study of potassium adsorption on TiO2 surfaces
    J. Muscat, N. M. Harrison, G. Thornton
    1999, Phys. rev. B, 59, p. 15457
    Online version 557kB

  94. Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surface
    J. Muscat, NM Harrison, G Thornton
    1999, Phys. Rev. B., 59, p. 2320
    Abstract
    Online version 175kB

  95. Comparison of a combined quantum mechanical/empirical potential function approach with its periodic quantum mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite.
    M. Brandle, J. Sauer, R. Dovesi, N. M. Harrison
    1998, J. Chem. Phys., 109, p. 10379

  96. An experimental and theoretical investigation of the electronic structure of CdO
    Y. Dou, R. G. Egdell, D. S. L. Law, N. M. Harrison, B. G. Searle
    1998, J. Phys. CM:, 10, p. 8447

  97. An ab initio Total Energy Study of the α-Chromia (0001) and (01-12) Surfaces
    C. Rehbien, F. Michel, N. M. Harrison and A. Wander
    1998, Surface Reviews and Letters, 5, p. 337
    Abstract

  98. The Electronic Structure of Si(100)2x1-Cl: reinterpreting ARP measurements
    R Lindsay, PL Wincott, G Thornton, NM Harrison
    1998, Surf. Sci., 398, p. 301
    Abstract

  99. Transition Metal Materials: A First Principles Approach to the Electronic Structure of the Insulating Phase
    N M Harrison, V R Saunders, R Dovesi, W C Mackrodt
    1997, The Metal-Non Metal Transition in Macroscopic and Microscopic Systems, ed. P.P. Edwards, CNR Rao, RL Johnston, D.P. Tunstall, 356, pp. 75-87
    PostScript version 109KB

  100. Mixed dissociative and molecular adsorption of water on the rutile (110) surface
    PJD Lindan, NM Harrison, MJ Gillan
    1998, Phys. Rev. Lett., 80, pp. 762-765
    Online version 94kB

  101. Ab Initio Simulation of Molecular Processes at Oxide Surfaces
    PJD Lindan, J Muscat, S Bates, NM Harrison, M Gillan
    1997, J. Chem. Soc. Faraday Trans., 106, pp. 135-154
    PostScript version 199KB

  102. Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters
    DR Collins, W Smith, NM Harrison, TR Forrester
    1997, J. Mat. Chem., 7, p. 2543
    Abstract

  103. An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2
    WC Mackrodt, EA Simson, NM Harrison
    1997, Surf. Sci., 384, p. 192
    Online version 738kB

  104. First-principles spin-polarised calculations on the reduced and reconstructed TiO2 (110) surface
    Philip Lindan, N. M. Harrison, M. J. Gillan, J. A. White
    1997, Phys. Rev. B, 55, pp. 15919-15927
    Online version 2896kB

  105. An ab initio Hartree-Fock study of α-MoO3
    Furio Cora, Atul Patel, Nicholas M. Harrison, Carla Roetti, C. Richard A. Catlow
    1997, J. Mater. Chem., 7, p. 959
    PostScript version 298KB

  106. An Ab Initio Study of the Magnetic Coupling in Bi-metallic Cr{III} Cyanides
    NM Harrison, BG Searle, EA Seddon
    1997, Chem. Phys. Lett., 266, p. 501

  107. Electronic Structure Methods
    N. M. Harrison
    1997, ed. C.R.A. Catlow, (Academic Press)
    PostScript version 209KB

  108. An Ab-Initio Hartree-Fock Study of the Cubic and Tetragonal Phases of Bulk Tungsten Trioxide
    F Cora, A Patel, NM Harrison, R Dovesi, CRA Catlow
    1996, J. Am. Chem. Soc., 118, p. 2174
    PostScript version 2MB

  109. The Structure of the α-Cr2O3(0001) Surface: An ab initio Total Energy Study
    C. Rehbein, N. M. Harrison, A. Wander
    1996, Phys. Rev. B, 54, p. 14066
    Abstract

  110. First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
    Philip Lindan, N. M. Harrison, J. M. Holender, M. J. Gillan
    1996, Chem. Phys. Lett., 261, pp. 246-252
    Online version 577kB

  111. The TiO2 (100) 1x3 reconstruction: Insights from ab initio calculations
    Philip Lindan, N. M. Harrison, J. M. Holender, M. J. Gillan, M. C. Payne
    1996, Surf. Sci., 364, pp. 431-438
    Online version 665kB

  112. Molecular-Dynamics Study of TiO2 Microclusters
    DR Collins, W Smith, NM Harrison, TR Forester
    1996, J. Mat. Chem., 6, p. 1385
    Abstract

  113. An ab initio Hartree-Fock investigation of Galena (PbS)
    M. Mian, N.M. Harrison, V.R. Saunders, W.R. Flavell
    1996, Chem. Phys. Lett., 257, pp. 627-632

  114. The High-Pressure Phase-Transitions of Silicon and Gallium Nitride - a Comparative-Study of Hartree-Fock and Density-Functional Calculations
    R. Pandey, M Causa, NM Harrison, M Seel
    1996, J. Phys. CM, 8, p. 3993
    Abstract

  115. Direct Evidence of O(p) Holes in Li-Doped NiO From Hartree-Fock Calculations
    WC Mackrodt, NM Harrison, VR Saunders, NL Allan, MD Towler
    1996, Chem. Phys. Lett., 250, p. 66
    Abstract

  116. The Quantum Theory of Periodic Systems on Modern Computers
    NM Harrison
    1996, Quantum Mechanical Ab Initio Calculation of the Properties of Crystalline Materials, ed. C. Pisani, 67, (Springer Verlag)

  117. Localised electron behaviour within band theory: a Hartree-Fock description of MxMg{1-x}O (M=Mn,Ni)
    MD Towler, NL Allan, NM Harrison, VR Saunders, WC Mackrodt
    1995, J.Phys.C: Condensed Matter, 7, p. 6231

  118. Ab initio study of the surface and interfacial properties of a layered MgO-NiO film
    MD Towler, NM Harrison, MI McCarthy
    1995, Phys. Rev. B, 52, p. 5375
    Online version

  119. Ab Initio study of the High Pressure phase transition in GaN
    R. Pandey, J.E. Jaffe, N.M. Harrison
    1994, J. Phys. Chem. Sol., 55, p. 1357

  120. Super Cell Approach for the study of localized defects in solids: Carbon substitution in bulk silicon
    R. Orlando, R Dovesi, P Azavant, NM Harrison, VR Saunders
    1994, J. Phys. CM: Condensed Matter, 6, p. 8573

  121. An Ab Initio Study of MnO and NiO
    MD Towler, NL Allan, NM Harrison, VR Saunders, WC Mackrodt
    1994, Phys. Rev. B, 50, p. 5041
    Online version

  122. Water Chemistry on Surface Defect Sites: Chemidissociation vs Physisorption on MgO(001)
    CA Scamehorn, NM Harrison, MI McCarthy
    1994, J. Chem. Phys., 101, p. 1547

  123. Ab Initio Study of ZnO (10-10) Surface Relaxation
    JE Jaffe, NM Harrison, AC Hess
    1994, Phys. Rev. B, 49, p. 11153

  124. Ab Initio Determination of the Bulk Properties of MgO
    M.I. McCarthy, N.M. Harrison
    1994, Phys. Rev. B, 49, p. 8574

  125. Ab Initio Hartree Fock Calculations of CaO, VO, MnO and NiO
    W. C. MacKrodt, N. M. Harrison, V. R. Saunders, N. L. Allan, M. D. Towler, E. Apra, R. Dovesi
    1993, Philosophical Magazine A, 68, p. 653

  126. The derivation of shell model potentials from ab initio theory; MgCl2
    N. M. Harrison, M. Leslie
    1992, Mol. Sim., 9, p. 171
    Abstract

  127. A study of the energetics of the Cl2MgO (001) Interface using Correlation Corrected Periodic Hartree-Fock Theory
    M.I. McCarthy, A.C. Hess, N.M. Harrison, V.R. Saunders
    1993, J. Chem. Phys., 98, p. 6387

  128. Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art
    R. Dovesi, C. Roetti, C. Freyria-Fava, E. Apra, V.R. Saunders, N.M. Harrison
    1992, Phil. Trans. R. Soc. Lond A, 341, p. 203
    Abstract

  129. Correlation Functional Estimates of The Dispersion Interaction In Semi-Ionic Compounds
    N. M. Harrison, V.R. Saunders, E. Apra, M. Causa, R. Dovesi
    1992, J Phys C, 4, p. L261
    Abstract

  130. The Structural Properties of β-MgCl2: an ab-initio study
    N. M. Harrison, V.R. Saunders
    1992, J. Phys. C, 4, pp. 3873-3883
    Abstract

  131. High Performance Graphics in Surface Science
    N M Harrison
    1992, Seeing is Believing, ed. D Vdensky and S Holloway, (Adam Hilger Ltd.)

  132. A Symmetry Analysis Package for Crystals, Polymers, Slabs and Molecules
    N M Harrison
    1991, Dl Preprint, p. DL/SCI/TM83T, (CCLRC Daresbury Laboratory)

  133. An XPS investigation of the electronic structure in AgZn
    RG Jordan, DM Zehner, NM Harrison, PJ Durham
    1989, Zeit. fur Phys. B, 75, p. 291

  134. Electrons in partially ordered alloys AgZn
    N M Harrison, P J Durham, W M Temmerman
    1989, J. Phys. CM: Condensed Matter, 1, p. 3315