Nicholas D M Hine

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Peter D HaynesImperial College LondonVerified email at imperial.ac.uk
Neil R WilsonAssociate Professor, University of WarwickVerified email at warwick.ac.uk
Alexei Barinovbeamline scientist, Elettra - Sincrotrone TriesteVerified email at elettra.eu
Arash MostofiDepartments of Materials and Physics, Imperial College LondonVerified email at imperial.ac.uk
W. M. C. FoulkesImperial College LondonVerified email at imperial.ac.uk
David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
Tim J ZuehlsdorffAssistant Professor in Chemistry, Oregon State UniversityVerified email at oregonstate.edu
Gabriel ConstantinescuPhD in Theoretical Condensed Matter Physics, University of CambridgeVerified email at cam.ac.uk
David CobdenDepartment of Physics, University of WashingtonVerified email at uw.edu
Alex W ChinCentre national de la recherche scientifique ( CNRS) & Sorbonne UniversitéVerified email at insp.jussieu.fr
David TurbanDeepMindVerified email at google.com
Xiaodong XuDepartment of Physics, Department of MSE, University of Washington SeattleVerified email at uw.edu
Andrew J MusserAssistant Professor, Cornell UniversityVerified email at cornell.edu
Daniel J ColeNewcastle UniversityVerified email at ncl.ac.uk
Gilberto TeobaldiSTFC Fellow and Theme Leader, Scientific Computing Department, STFC-UKRIVerified email at stfc.ac.uk
vasilios stavrosProfessor, University of BirminghamVerified email at bham.ac.uk
Steven LukmanEditorVerified email at nature.com
Laura E RatcliffLecturer, School of Chemistry, University of BristolVerified email at bristol.ac.uk
Florian A Y N SchröderCavendish Laboratory, University of CambridgeVerified email at cam.ac.uk
Nelson YeungUniversity of WarwickVerified email at warwick.ac.uk

Nicholas D M Hine

Department of Physics, University of Warwick

Verified email at warwick.ac.uk - Homepage

Linear Scaling Density Functional Theory Nanomaterials 2D Materials Heterostructures


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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	409	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	257	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	249	2012
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	203	2019
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	201	2016
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	178	2013
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	171	2020
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	163	2009
Multipurpose Black-Phosphorus/hBN Heterostructures GC Constantinescu, NDM Hine Nano Letters 16 (4), 2586-2594, 2016	146	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	145	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	130	2019
Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016	113	2016
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	110	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	97	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	88	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	85	2019
Point defects and non-stoichiometry in Li2TiO3 ST Murphy, NDM Hine Chemistry of Materials 26 (4), 1629-1638, 2014	80	2014
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
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	77	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	76	2017

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