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Nicholas D M Hine
Nicholas D M Hine
Department of Physics, University of Warwick
Verified email at warwick.ac.uk - Homepage
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Cited by
Cited by
Year
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
2872017
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
2162009
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
2002012
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
1572009
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
1412016
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
1342013
Multipurpose Black-Phosphorus/hBN Heterostructures
GC Constantinescu, NDM Hine
Nano Letters 16 (4), 2586-2594, 2016
1172016
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
1052011
Visualizing electrostatic gating effects in two-dimensional heterostructures
PV Nguyen, NC Teutsch, NP Wilson, J Kahn, X Xia, AJ Graham, ...
Nature 572 (7768), 220-223, 2019
982019
Anisotropic charge screening and supercell size convergence of defect formation energies
ST Murphy, NDM Hine
Physical Review B 87 (9), 094111, 2013
972013
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
882011
The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of Chemical Physics 152 (17), 174111, 2020
792020
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
762011
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation
FAYN Schr÷der, DHP Turban, AJ Musser, NDM Hine, AW Chin
Nature Communications 10 (1), 1062, 2019
742019
Applications of large-scale density functional theory in biology
DJ Cole, NDM Hine
Journal of Physics: Condensed Matter 28 (39), 393001, 2016
722016
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
702013
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
672013
Solvent effects on electronic excitations of an organic chromophore
TJ Zuehlsdorff, PD Haynes, F Hanke, MC Payne, NDM Hine
Journal of chemical theory and computation 12 (4), 1853-1861, 2016
642016
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
642014
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
642012
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Articles 1–20