Nicholas D M Hine
TitleCited byYear
Supercell size scaling of density functional theory formation energies of charged defects
NDM Hine, K Frensch, WMC Foulkes, MW Finnis
Physical Review B 79 (2), 024112, 2009
1732009
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
NDM Hine, PD Haynes, AA Mostofi, CK Skylaris, MC Payne
Computer Physics Communications 180 (7), 1041-1053, 2009
1332009
Vanadium dioxide: A Peierls-Mott insulator stable against disorder
C Weber, DD O’Regan, NDM Hine, MC Payne, G Kotliar, PB Littlewood
Physical review letters 108 (25), 256402, 2012
1322012
Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures
NR Wilson, PV Nguyen, K Seyler, P Rivera, AJ Marsden, ZPL Laker, ...
Science Advances 3 (2), e1601832, 2017
1222017
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
NDM Hine, M Robinson, PD Haynes, CK Skylaris, MC Payne, AA Mostofi
Physical Review B 83 (19), 195102, 2011
882011
On the growth of Al2O3 scales
AH Heuer, T Nakagawa, MZ Azar, DB Hovis, JL Smialek, B Gleeson, ...
Acta materialia 61 (18), 6670-6683, 2013
862013
Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering
S Lukman, K Chen, JM Hodgkiss, DHP Turban, NDM Hine, S Dong, J Wu, ...
Nature communications 7, 13622, 2016
682016
Anisotropic charge screening and supercell size convergence of defect formation energies
ST Murphy, NDM Hine
Physical Review B 87 (9), 094111, 2013
652013
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
LE Ratcliff, NDM Hine, PD Haynes
Physical Review B 84 (16), 165131, 2011
632011
Multipurpose Black-Phosphorus/hBN Heterostructures
GC Constantinescu, NDM Hine
Nano Letters 16 (4), 2586-2594, 2016
622016
Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
NDM Hine, J Dziedzic, PD Haynes, CK Skylaris
The Journal of Chemical Physics 135 (20), 204103, 2011
582011
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne
J. Phys.: Condens. Matter 25 (15), 152101, 2013
542013
Toward Ab Initio Optical Spectroscopy of the Fenna–Matthews–Olson Complex
DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne
The Journal of Physical Chemistry Letters 4 (24), 4206-4212, 2013
502013
Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides: multiscale theoretical simulations
N Todorova, AJ Makarucha, NDM Hine, AA Mostofi, I Yarovsky
PLoS computational biology 9 (12), e1003360, 2013
492013
Linear-scaling time-dependent density-functional theory in the linear response formalism
TJ Zuehlsdorff, NDM Hine, JS Spencer, NM Harrison, DJ Riley, ...
The Journal of chemical physics 139 (6), 064104, 2013
482013
Experimental and theoretical analysis of magnetic moment enhancement in oxygen-deficient EuO
M Barbagallo, NDM Hine, JFK Cooper, NJ Steinke, A Ionescu, ...
Physical Review B 81 (23), 235216, 2010
472010
Pulay forces from localized orbitals optimized in situ using a psinc basis set
┴ Ruiz-Serrano, NDM Hine, CK Skylaris
The Journal of chemical physics 136 (23), 234101, 2012
452012
Linear-scaling density-functional simulations of charged point defects in AlO using hierarchical sparse matrix algebra
NDM Hine, PD Haynes, AA Mostofi, MC Payne
The Journal of chemical physics 133, 114111, 2010
452010
Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
KA Wilkinson, NDM Hine, CK Skylaris
Journal of Chemical Theory and Computation 10 (11), 4782-4794, 2014
412014
Point defects and non-stoichiometry in Li2TiO3
ST Murphy, NDM Hine
Chemistry of Materials 26 (4), 1629-1638, 2014
412014
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Articles 1–20