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Publications

  1. L. E. Ratcliff, G. J. Conduit, N. D. M. Hine, and P. D. Haynes
    Band structure interpolation using optimized local orbitals from linear-scaling density-functional theory
    Submitted (2018).
  2. E. G. Carnio, N. D. M. Hine, R. A. Roemer
    Resolution of the "exponent puzzle" for the Anderson transition in doped semiconductors
    Submitted (2017). [arXiv]
  3. F. A. Y. N. Schroeder, D. H. P. Turban, A. J. Musser, N. D. M. Hine, A. W. Chin
    Multi-dimensional Tensor Network Simulation of Open Quantum Dynamics in Singlet Fission
    Submitted (2017). [arXiv]
  4. J.-H. Li, T. J. Zuehlsdorff, M. C. Payne, and N. D. M. Hine
    Photophysics and Photochemistry of DNA Molecules - Electronic Excited States Leading to Thymine Dimerization
    J. Phys. Chem. in press (2018).
  5. R. J. Charlton, R. M. Fogarty, S. Bogatko, T. J. Zuehlsdorff, N. D. M. Hine, M. Heeney, A. P. Horsfield, and P. D. Haynes
    Implicit and explicit host effects on excitons in pentacene derivatives
    J. Chem. Phys. 148, 104108 (2018). [ONLINE JOURNAL]
  6. S. V. Pyrlin, N. D. M. Hine, A. W. Kleij, M. M. D. Ramos
    Solvent dependent self-assembly of bis-salphen zinc complexes: possible mechanism of “rings-and-rods” networks formation
    Soft Matter 14, 1181 (2018). [ONLINE JOURNAL]
  7. K. K. B. Duff, L. Spanu, N. D. M. Hine
    Impact of Carbonyl Formation on Cobalt Ripening over Titania Surface
    J. Phys. Chem. C 121, 15880 (2017). [ONLINE JOURNAL]
  8. A. S. Fokas, D. J. Cole, N. D. M. Hine, S. A. Wells, M. C. Payne, and A. W. Chin
    Evidence for correlated static disorder in the Fenna-Matthews-Olson Complex
    J. Phys. Chem. Lett. 8, 2350 (2017). [ONLINE JOURNAL]
  9. A. M. Sanchez, Y. Zhang, E. W. Tait, N. D. M. Hine, H. Liu, R. Beanland
    Non-Radiative Step Facets in Semiconductor Nanowires
    Nano Letters, 17, 2454 (2017). [ONLINE JOURNAL]
  10. T. J. Zuehlsdorff, P. D. Haynes, M. C. Payne, and N. D. M. Hine
    Predicting solvatochromic shifts and colours of a solvated organic dye: The example of Nile Red
    J. Chem. Phys. 146, 124504 (2017). [ONLINE JOURNAL]
  11. N. R. C. Corsini, N. D. M. Hine, P. D. Haynes and C. Molteni
    Unravelling the Roles of Size, Ligands and Pressure in the Piezochromic Properties of CdS Nanocrystals
    Nano Letters 17, 1042 (2017). [ONLINE JOURNAL]
  12. N. R. Wilson, P. Nguyen, K. Seyler, P. Rivera, A. J. Marsden, Z. P. L. Laker, G. C. Constantinescu, V. Kandyba, A. Barinov, N. D. M. Hine, X. Xu, D. H. Cobden
    Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures
    Science Advances 3, e1601832 (2017). [ONLINE JOURNAL] [arXiv]
  13. N. D. M. Hine
    Linear-Scaling Density Functional Theory using the Projector Augmented Wave Method

    J. Phys. Condens. Matter 29, 024001 (2017). [ONLINE JOURNAL]
  14. S. Lukman, K. Chen, J. M. Hodgkiss, D. Turban, N. D. M. Hine, S. Dong, J. Wu, N. C. Greenham and A. J. Musser
    Tuning the Role of Charge-Transfer States in Intramolecular Singlet Exciton Fission Through Side-Group Engineering
    Nature Communications 7, 13622 (2016). [ONLINE JOURNAL]
  15. J. D. Elliott, E. Poli, I. Scivetti, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, G. Teobaldi
    Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes
    Advanced Science, 1600153 (2016). [ONLINE JOURNAL]
  16. D. J. Cole and N. D. M. Hine
    Applications of Large-Scale Density Functional Theory in Biology
    J. Phys. Condens. Matter 28, 393001, Topical Review (2016). [ONLINE JOURNAL]
  17. G. C. Constantinescu, N. D. M. Hine
    Multi-purpose Black-Phosphorus/hBN heterostructures
    Nano Letters, 16, 2586 (2016). [ONLINE JOURNAL]
  18. E. W. Tait, L. E. Ratcliff, M. C. Payne, P. D. Haynes and N. D. M. Hine
    Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory
    J. Phys. Condens. Matter, 28 195202 (2016). [ONLINE JOURNAL] [OPEN ACCESS]
  19. T. J. Zuehlsdorff, P. D. Haynes, F. Hanke, M. C. Payne, and N. D. M. Hine
    Solvent effects on electronic excitations of an organic chromophore
    J. Chem. Theory Comput. 12, 1853 (2016). [ONLINE JOURNAL]
  20. D. H. P. Turban, G. Teobaldi, D. D. O'Regan, N. D. M. Hine
    Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
    Phys. Rev. B 93, 165102 (2016). [ONLINE JOURNAL] [arXiv]
  21. E. Poli, J. D. Elliott, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and G. Teobaldi.
    The potential of Imogolite nanotubes as (co-)photocatalysts: a linear-scaling Density Functional Theory study
    J. Phys.: Condens. Matter 28, 074003 (2016). [ONLINE JOURNAL]
  22. N. R. C. Corsini, W. R. Little, A. Karatutlu, Y. Zhang, O. Ersoy, P. D. Haynes, C. Molteni, N. D. M. Hine, I. Hernandez, J. Gonzalez, F. Rodriguez, V. V. Brazhkin, and A. Sapelkin
    Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles
    Nano Letters 15, 7334 (2015) [ONLINE JOURNAL]
  23. T. J. Zuehlsdorff, N. D. M. Hine, M. C. Payne, and P. D. Haynes
    Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals
    J. Chem. Phys. 143, 204107 (2015). [ONLINE JOURNAL] [arXiv]
  24. P. M. S. Monteiro, P. J. Baker, N. D. M. Hine, N.-J. Steinke, A. Ionescu, J. F. K. Cooper, C. H. W. Barnes, C. J. Kinane, Z. Salman, A. R. Wildes, T. Prokscha, and S. Langridge
    Elevated Curie temperature and half-metallicity in the ferromagnetic semiconductor LaxEu1-xO
    Phys. Rev. B. 92, 045202 (2015) [ONLINE JOURNAL] [arXiv]
  25. E. Poli, J. D. Elliott, N. D. M. Hine, A. A. Mostofi and G. Teobaldi
    Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes
    Mater. Res. Innov. 19, S272 (2015) [ONLINE JOURNAL]
  26. G. C. Constantinescu and N. D. M. Hine
    Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures
    Phys. Rev. B. 91, 195416 (2015) [ONLINE JOURNAL]
  27. J.-H. Li, T. J. Zuehlsdorff, M. C. Payne and N. D. M. Hine
    Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to Oxirane
    Phys. Chem. Chem. Phys. 17, 12065 (2015) [ONLINE JOURNAL]
  28. K. A. Wilkinson, N. D. M. Hine, and C.-K. Skylaris
    Hybrid MPI-OpenMP parallelism in the ONETEP linear-scaling electronic structure code: Application to the delamination of cellulose nano-fibrils
    J. Chem. Theory Comput. 10, 4782 (2014) [ONLINE JOURNAL]
  29. A. E. Goode, N. D. M. Hine, S. Chen, S. D. Bergin, M. S. Shaffer, M. P. Ryan, P. D. Haynes, A. E. Porter and D. W. McComb
    Mapping functional groups on oxidized multi-walled carbon nanotubes at the nanometer scale
    Chem. Commun. 50, 6744 (2014) [ONLINE JOURNAL]
  30. S. T. Murphy, N. D. M. Hine
    Point Defects and non-stoichiometry in Li2TiO3
    Chem. Mater. 26, 1629 (2014) [ONLINE JOURNAL]
  31. D. J. Cole, A. W. Chin, N. D. M. Hine, P. D. Haynes and M. C. Payne
    Towards ab initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex
    J. Phys. Chem. Lett. 4, 4206 (2013). [ONLINE JOURNAL]
  32. N. Todorova, A.J. Makarucha, N. D. M. Hine, A. A. Mostofi, I. Yarovsky
    Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations
    PLoS Comput Biol 9, e1003360 (2013) [ONLINE JOURNAL]
  33. A. H. Heuer, T. Nakagawa, M. Z. Azar, D. B. Hovis, J. L. Smialek, B. Gleeson, N. D. M. Hine, H. Guhl, H-S. Lee, P. Tangney, W. M. C. Foulkes, and M. W. Finnis
    On the Growth of Al2O3 Scales
    Acta Materialia 61, 6670 (2013) [ONLINE JOURNAL]
  34. N. R. C. Corsini, A. Greco, N. D. M. Hine, C. Molteni and P. D. Haynes
    Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
    J. Chem. Phys. 139, 084117 (2013). [ONLINE JOURNAL] [ARXIV]
  35. J. Laflamme Janssen, J. Beaudin, N. D. M. Hine, P. D. Haynes and M. Cote
    Bromophenyl functionalization of carbon nanotubes: an ab initio study.
    Nanotechnology 24, 375702 (2013) [ONLINE JOURNAL] [ARXIV]
  36. T. J. Zuehlsdorff, N. D. M. Hine, J. S. Spencer, N. M. Harrison, D. J. Riley and P. D. Haynes
    Linear-scaling time dependent density-functional theory in the linear response formalism
    J. Chem. Phys. 139, 064104 (2013). [ONLINE JOURNAL] [ARXIV]
  37. S. T. Murphy, N. D. M. Hine
    Supercell size convergence of formation energies for charged defects in complex materials
    Phys. Rev. B 87, 094111 (2013) [ONLINE JOURNAL] [ARXIV]
  38. G. Lever, D. J. Cole, N. D. M. Hine, P. D. Haynes, and M. C. Payne
    Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
    J. Phys. Condens. Matter 25, 152101 (2013) [ONLINE JOURNAL] [ARXIV]
  39. C. Weber, D. D. O`Regan, N. D. M. Hine , P. B. Littlewood, G. Kotliar, and M. C. Payne,
    Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
    Phys. Rev. Lett. 110, 106402 (2013) [ONLINE JOURNAL] [ARXIV]
  40. C. Weber, D. D. O'Regan, N. D. M. Hine , M. C. Payne, G. Kotliar, and P. B. Littlewood,
    Vanadium Dioxide: A Peierls-Mott insulator stable against disorder
    Phys. Rev. Lett. 108, 256402 (2012) [ONLINE JOURNAL]
  41. A. Ruiz-Serrano, N. D. M. Hine, and C.-K. Skylaris
    Pulay Forces from localised orbitals optimised in-situ using a psinc basis set
    J. Chem. Phys. 136, 234101 (2012) [ONLINE JOURNAL] [JOURNAL COVER IMAGE]
  42. N. D. M. Hine, P.W. Avraam, P. Tangney and P. D. Haynes
    Linear-Scaling Density Functional Theory Simulations of Polar Semiconductor Nanorods
    J. Phys. Conf. Ser. 367, 012002 (2012) [ONLINE JOURNAL]
  43. P. W. Avraam, N. D. M. Hine, P. Tangney and P. D. Haynes
    Fermi-level pinning can determine polarity in semiconductor nanorods
    Phys. Rev. B 85, 115404 (2012) [ONLINE JOURNAL]
  44. D. D. O'Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Linear-scaling DFT+U for large strongly-correlated systems
    Phys. Rev. B 85, 085107 (2012) [ONLINE JOURNAL]
  45. N. D. M. Hine, J. Dziedzic, P. D. Haynes and C-K. Skylaris
    Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
    J. Chem. Phys. 135, 204103 (2011) [ONLINE JOURNAL]
  46. L. E. Ratcliff, N. D. M. Hine, and P. D. Haynes
    Calculating Optical Absorption Spectra for Large Systems using Linear-Scaling Density Functional Theory
    Phys. Rev. B. 84 165131 (2011) [ONLINE JOURNAL]
  47. L. Andrinopoulos, N. D. M. Hine, and A. A. Mostofi
    Calculating Dispersion Interactions using Maximally Localised Wannier Functions
    J. Chem. Phys. 135, 154105 (2011) [ONLINE JOURNAL]
  48. M. Barbagallo, T. Stollenwerk, J. Kroha, N.-J. Steinke, N. D. M. Hine, J.F.K. Cooper, C.H.W. Barnes, A. Ionescu, P.M.D.S. Monteiro, J.-Y. Kim, K.R.A. Ziebeck, C.J. Kinane, R.M. Dalgliesh, T.R. Charlton, and S. Langridge
    Thickness-dependent magnetic properties of oxygen-deficient EuO
    Phys. Rev. B 84, 075219 (2011) [ONLINE JOURNAL]
  49. P. W. Avraam, N. D. M. Hine, P. Tangney and P. D. Haynes
    Factors influencing the distribution of charge in polar nanocrystals
    Phys. Rev. B 83 241402 (Rapid Comms.) (2011) [ONLINE JOURNAL]
  50. N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris and M. C. Payne, A. A. Mostofi
    Accurate ionic forces and geometry optimisation in linear-scaling density-functional theory with local orbitals
    Phys. Rev. B 83, 195102 (2011) [ONLINE JOURNAL]
  51. N. D. M. Hine, P. D. Haynes, A. A. Mostofi, and M. C. Payne
    Linear-Scaling Density-Functional Simulations of Charged Point Defects in Al2O3 using Hierarchical Sparse Matrix Algebra
    J. Chem. Phys. 133, 114111 (2010) [ONLINE JOURNAL]
  52. D. D. O'Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
    Phys. Rev. B 82, 081102 (Rapid Comms.) (2010) [ONLINE JOURNAL]
  53. M. Barbagallo, N. D. M. Hine, J. F. K. Cooper, N.-J. Steinke, A. Ionescu, C. H. W. Barnes, C.J. Kinane, R.M. Dalgliesh, T.R. Charlton, S. Langridge.
    Enhancement of the magnetic moment of oxygen deficient EuO.
    Phys. Rev. B 81, 235216 (2010) [ONLINE JOURNAL]
  54. N. D. M. Hine, K. Frensch, W. M. C. Foulkes, M. W. Finnis
    Supercell Size Scaling of Formation Energies of Charged Defects.
    Phys. Rev. B 79, 024112 (2009) [ONLINE JOURNAL]
  55. N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne
    Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
    Comput. Phys. Commun. 180, 1041 (2009) [ONLINE JOURNAL]
  56. N. D. M. Hine, W. M. C, Foulkes
    Localization Lengths over Metal to Band Insulator transitions
    J. Phys.: Condens. Matter. 19, 506212 (2007) [ONLINE JOURNAL]
  57. B. Wood, N. D. M. Hine, and W. M. C. Foulkes, P. Garcia-Gonzalez
    Quantum Monte Carlo calculations of the surface energy of an electron gas
    Phys. Rev. B 76, 035403 (2007) [ONLINE JOURNAL]
  58. A. Sorouri, W. M. C. Foulkes, and N. D. M. Hine
    Accurate and efficient method for the treatment of exchange in a plane-wave basis
    J. Chem. Phys. 124, 064105 (2006) [ONLINE JOURNAL]