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
Arash MostofiDepartments of Materials and Physics, Imperial College LondonVerified email at imperial.ac.uk
Alexei Barinovbeamline scientist, Elettra - Sincrotrone TriesteVerified email at elettra.eu
Tim J ZuehlsdorffAssistant Professor in Chemistry, Oregon State UniversityVerified email at oregonstate.edu
David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
W. M. C. FoulkesImperial College LondonVerified email at imperial.ac.uk
Gabriel ConstantinescuPhD in Theoretical Condensed Matter Physics, University of CambridgeVerified email at cam.ac.uk
Alex W ChinCentre national de la recherche scientifique ( CNRS) & Sorbonne UniversitéVerified email at insp.jussieu.fr
David TurbanDeepMindVerified email at google.com
David CobdenDepartment of Physics, University of WashingtonVerified email at uw.edu
Andrew J MusserAssistant Professor, Cornell UniversityVerified email at cornell.edu
Daniel J ColeNewcastle UniversityVerified email at ncl.ac.uk
Xiaodong XuPhysics department, University of Washington SeattleVerified email at uw.edu
Gilberto TeobaldiSTFC Fellow and Group Leader, Scientific Computing Department, STFC-UKRIVerified email at stfc.ac.uk
Cedric WeberKing's College LondonVerified email at kcl.ac.uk
Laura E RatcliffEPSRC Early Career Research Fellow, University of BristolVerified email at bristol.ac.uk
Steven LukmanEditorVerified email at nature.com
Peter B LittlewoodCambridge Chicago StAndrewsVerified email at uchicago.edu
gabriel kotliarRutgers UniversityVerified email at physics.rutgers.edu

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	306	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	224	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	213	2012
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	160	2009
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	153	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	145	2013
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	123	2019
Multipurpose Black-Phosphorus/hBN Heterostructures GC Constantinescu, NDM Hine Nano Letters 16 (4), 2586-2594, 2016	121	2016
Anisotropic charge screening and supercell size convergence of defect formation energies ST Murphy, NDM Hine Physical Review B 87 (9), 094111, 2013	109	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	106	2011
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	95	2020
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	92	2011
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	81	2019
Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016	75	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	75	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	72	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	70	2013
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	66	2016
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	66	2012
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	65	2014

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