| 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 | 388 | 2017 |
| 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 | 251 | 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 | 244 | 2012 |
| 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 | 195 | 2016 |
| 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 | 186 | 2019 |
| 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 | 170 | 2013 |
| 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 | 162 | 2009 |
| 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 | 149 | 2020 |
| Multipurpose Black-Phosphorus/hBN Heterostructures GC Constantinescu, NDM Hine Nano Letters 16 (4), 2586-2594, 2016 | 141 | 2016 |
| Anisotropic charge screening and supercell size convergence of defect formation energies ST Murphy, NDM Hine Physical Review B—Condensed Matter and Materials Physics 87 (9), 094111, 2013 | 137 | 2013 |
| Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation FAYN Schröder, DHP Turban, AJ Musser, NDM Hine, AW Chin Nature Communications 10 (1), 1062, 2019 | 118 | 2019 |
| 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 | 109 | 2011 |
| Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016 | 105 | 2016 |
| 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 | 95 | 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 | 85 | 2013 |
| A molecular movie of ultrafast singlet fission C Schnedermann, AM Alvertis, T Wende, S Lukman, J Feng, ... Nature Communications 10 (1), 1-11, 2019 | 80 | 2019 |
| 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), 2013 | 78 | 2013 |
| Point defects and non-stoichiometry in Li2TiO3 ST Murphy, NDM Hine Chemistry of Materials 26 (4), 1629-1638, 2014 | 76 | 2014 |
| 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 | 76 | 2011 |
| Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red TJ Zuehlsdorff, PD Haynes, MC Payne, NDM Hine The Journal of Chemical Physics 146 (12), 124504, 2017 | 73 | 2017 |
Peter D HaynesImperial College London在 imperial.ac.uk 的电子邮件经过验证
