## Publications

- J.-H. Li, T. J. Zuehlsdorff, M. C. Payne and
**N. D. M. Hine**

**Tracing potential energy surfaces of electronic excitations via their transition origins: application to Oxirane**

*Submitted*(2014) - G. Constantinescu,
**N. D. M. Hine**

**Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures**

*Submitted*(2014) - 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. Zuhlsdorff,
**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.

Chosen as an 'Editor's Suggestion' Article.*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]

**LIST NO LONGER MAINTAINED.** See
here for a more up-to-date listing.

## Theses

**N. D. M. Hine**

**New Applications of Quantum Monte Carlo**

*A dissertation submitted for the degree of Doctor of Philosophy at Imperial College London*(2007) [PDF]

## Posters

**N. D. M. Hine**, A. A. Mostofi, P. D. Haynes

**Linear-Scaling Density Functional Theory with Tens of Thousands of Atoms: ONETEP**

Postdoc Event, Imperial College London, June 2010. [PDF]**N. D. M. Hine**, P. D. Haynes

**Linear-Scaling Density Functional Theory with Tens of Thousands of Atoms: ONETEP**

Total Energy and Force Methods, ICPT, Trieste, January 2009. [PDF]**N. D. M. Hine**, K. Frensch, W. M. C. Foulkes, M. W. Finnis

**Supercell Size Scaling of Formation Energies of Charged Defects**

CCP9 Conference, Robinson College, Cambridge, September 2008 [PDF]**N. D. M. Hine**, W. M. C. Foulkes

**Localisation Lengths in Density Functional Theory and Quantum Monte Carlo**

IoP Condensed Matter and Materials Physics Conference, Exeter, May 2006. [PDF]