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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. 122, 11633 (2018). [ONLINE JOURNAL]
  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]