Publications

S. J. Magorrian, N. D. M. Hine
Strain-dependent one-dimensional confinement channels in twisted bilayer 1T'-WTe2
under review (2024) [arXivLink opens in a new window]
A. Siddiqui, N. D. M. Hine
Machine-Learned Interatomic Potentials for Transition Metal Dichalcogenide Mo1−xWxS2−2ySe2y Alloys
under review (2024) [arXiv]
S. J. Magorrian, A. J. Graham, N. Yeung, F. Ferreira, P. V. Nguyen, A. Barinov, V. I. Fal'ko, N. R. Wilson, N. D. M. Hine
Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
2D Mater. in press (2022) [ONLINE JOURNAL] [arXiv]
S. Goia, M. A. P. Turner, J. M. Woolley, M. D. Horbury, A. J. Borrill, J. J. Tully, S. J. Cobb, M. Staniforth, N. D. M. Hine, A. Burriss, J. V. Macpherson, B. R. Robinson and V. G. Stavros
Ultrafast Transient Absorption Spectroelectrochemistry: Femtosecond to Nanosecond Excited-State Relaxation Dynamics of the Individual Components of an Anthraquinone Redox Couple
Chem. Sci. 13, 486 (2022) [ONLINE JOURNAL].
N. D.-N. Rodrigues, J. M. Woolley, K. M. Krokidi, M. Tesa, M. A. P. Turner, N. D. M. Hine and V. G. Stavros,
Effects of substituent position on aminobenzoate relaxation pathways in solution,
Phys. Chem. Chem. Phys. 23, 23242 (2021) [ONLINE JOURNAL].
S.-M. Loh, X. Xia, N. R. Wilson and N. D. M. Hine,
Strong In-plane Anisotropy in the Electronic Properties of Doped Transition Metal Dichalcogenides exhibited in W_1-xNb_xS₂
Phys. Rev. B 103, 245410 (2021) [ONLINE JOURNAL] [arXiv]
X. Xia, S.-M. Loh, J. Viner, N. C. Teutsch, A. J. Graham, V. Kandyba, A. Barinov, A. M. Sanchez, D. C. Smith, N. D. M. Hine and N. R. Wilson,
Atomic and electronic structure of two-dimensional Mo_(1-x)W_xS₂ alloys
Journal of Physics: Materials 4, 025004 (2021) [ONLINE JOURNAL] [arXiv]
A. J. Graham, J. Zultak, M. J. Hamer, V. Zolyomi, S. Magorrian, A. Barinov, V. Kandyba, A. Giampietri, A. Locatelli, F. Genuzio, N. C. Teutsch, C. Salazar, N. D. M. Hine, V. I. Fal'ko, R. V. Gorbachev, N. R. Wilson
Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures
2D Mater. 8 015016 (2020) [ONLINE JOURNAL] [arXiv]
M. D. Horbury, M. A. P. Turner, J. S. Peters,M. Mention, A. L. Flourat, N. D. M. Hine, F. Allais, and V. G. Stavros
Exploring the photochemistry of an ethyl sinapate dimer: An attempt towards a better ultraviolet filter
Frontiers in Chemistry 8, 633 (2020) [ONLINE JOURNAL]
E. B. Linscott, D. J. Cole, N. D. M. Hine, M. C. Payne, C. Weber
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory
J. Chem. Theory Comput. 16, 4899 (2020) [ONLINE JOURNAL] [arXiv]
J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escartín, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O'Regan, M. J. S. Phipps, L. E. Ratcliff, Á. Ruiz Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, C.-K. Skylaris
The ONETEP linear-scaling density functional theory program
J. Chem. Phys. 152, 174111 (2020). [ONLINE JOURNAL]
C. Schnedermann, A. M. Alvertis, T. Wende, S. Lukman, J. Feng, F. A. Y. N. Schröder, D. H. P. Turban, J. Wu, N. D. M. Hine, N. C. Greenham, A. W. Chin, A. Rao, P. Kukura, A. J. Musser
A Molecular Movie of Ultrafast Singlet Fission
Nature Communications 10, 4207 (2019). [ONLINE JOURNAL]
M. A. P. Turner, R. J. Turner, M. D. Horbury, N. D. M. Hine, and V. G. Stavros
Examining Solvent Effects on the Ultrafast Dynamics of Catechol
J. Chem. Phys. 151, 084305 (2019). [ONLINE JOURNAL]
J. A. Aarons, L. Garcia Verga, N. D. M. Hine, C.-K. Skylaris
Atom-projected and angular momentum resolved density of states in the ONETEP code
Electronic Structure 1 035002 (2019). [ONLINE JOURNAL]
P. V. Nguyen, N. C. Teutsch, N. Wilson, J. Kahn, X. Xia, A. J. Graham, V. Kandyba, A. Giampietri, A. Barinov, G. C. Constantinescu, N. Yeung, N. D. M. Hine, X. Xu, D. H. Cobden, N. R. Wilson
Visualizing electrostatic gating effects in two‐dimensional heterostructures
Nature 572, 220 (2019). [ONLINE JOURNAL] [arXiv]
E. G. Carnio, N. D. M. Hine, R. A. Roemer
Multifractality of ab-initio wave functions in doped semiconductors
Physica E 111, 141 (2019). [ONLINE JOURNAL] [arXiv]
F. A. Y. N. Schroeder, D. H. P. Turban, A. J. Musser, N. D. M. Hine, A. W. Chin
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation
Nature Communications 10, 1062 (2019). [ONLINE JOURNAL] [arXiv]
E. G. Carnio, N. D. M. Hine, R. A. Roemer
Resolution of the "exponent puzzle" for the Anderson transition in doped semiconductors
Phys. Rev. B 99, 081201(Rapid Comms) (2019). [ONLINE JOURNAL] [arXiv]
M. A. P. Turner, M. D. Horbury, V. G. Stavros, N. D. M. Hine
Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT
J. Phys. Chem. A 123, 873 (2019). [ONLINE JOURNAL]
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
Phys. Rev. B 98, 125123 (2018). [ONLINE JOURNAL]
N. d. N. Rodrigues, N. C. Cole-Filipiak, M. A. P. Turner, K. Krokidi, G. L. Thornton, G. W. Richings, N. D. M. Hine and V. G. Stavros
Substituent position effects on sunscreen photodynamics: a closer look at methyl anthranilate
Chem. Phys. 515, 596 (2018). [ONLINE JOURNAL]
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]
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]
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]
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]
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]
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]
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]
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]
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]
N. D. M. Hine
Linear-Scaling Density Functional Theory using the Projector Augmented Wave Method
J. Phys. Condens. Matter 29, 024001 (2017). [ONLINE JOURNAL]
S. Lukman, K. Chen, J. M. Hodgkiss, D. H. P. 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]
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]
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]
G. C. Constantinescu, N. D. M. Hine
Multi-purpose Black-Phosphorus/hBN heterostructures
Nano Letters, 16, 2586 (2016). [ONLINE JOURNAL]
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]
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]
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]
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]
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
Phys. Rev. Lett. 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
Phys. Rev. Lett. 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]