Research Interests

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
Band parameters and hybridization in 2D semiconductor heterostructures from photoemission spectroscopy
Submitted (2016) [arXiv]
G. C. Constantinescu, N. D. M. Hine
Multi-purpose Black-Phosphorus/hBN heterostructures
Submitted (2016)
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
Submitted (2016)
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
Submitted (2016)
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-)photocatalyst: a linear-scaling Density Functional Theory study
J. Phys. Condens. Matter, 28 074003 (2016). [ONLINE JOURNAL]
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]
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]
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 La_xEu_1-xO
Phys. Rev. B. 92, 045202 (2015) [ONLINE JOURNAL] [arXiv]
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]
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]
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]
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]
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]
S. T. Murphy, N. D. M. Hine
Point Defects and non-stoichiometry in Li₂TiO₃
Chem. Mater. 26, 1629 (2014) [ONLINE JOURNAL]
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]
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]
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]
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]
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]
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]
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]
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]
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
Physical Review Letters 110, 106402 (2013) [ONLINE JOURNAL] [ARXIV]
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
Physical Review Letters 108, 256402 (2012) [ONLINE JOURNAL]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]