| 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 | 182 | 2009 |
| 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 | 149 | 2012 |
| 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 | 147 | 2017 |
| 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 | 140 | 2009 |
| 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 | 97 | 2013 |
| 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 | 94 | 2011 |
| 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 | 80 | 2016 |
| Anisotropic charge screening and supercell size convergence of defect formation energies ST Murphy, NDM Hine Physical Review B 87 (9), 094111, 2013 | 78 | 2013 |
| Multipurpose Black-Phosphorus/hBN Heterostructures GC Constantinescu, NDM Hine Nano Letters 16 (4), 2586-2594, 2016 | 72 | 2016 |
| 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 | 67 | 2011 |
| 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 | 65 | 2011 |
| 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 | 59 | 2013 |
| 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 | 57 | 2013 |
| 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 Comput Biol 9 (12), e1003360, 2013 | 53 | 2013 |
| 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 | 50 | 2013 |
| Pulay forces from localized orbitals optimized in situ using a psinc basis set Á Ruiz-Serrano, NDM Hine, CK Skylaris The Journal of chemical physics 136 (23), 234101, 2012 | 50 | 2012 |
| 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 | 48 | 2010 |
| Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016 | 47 | 2016 |
| 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 | 47 | 2014 |
| Point defects and non-stoichiometry in Li2TiO3 ST Murphy, NDM Hine Chemistry of Materials 26 (4), 1629-1638, 2014 | 47 | 2014 |
Peter D HaynesImperial College LondonVerified email at imperial.ac.uk
