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Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures
- N. Wilson, Paul V. Nguyen, D. Cobden
- PhysicsScience Advances
- 1 February 2017
TLDR
Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
- C. Weber, D. O’Regan, N. Hine, M. Payne, G. Kotliar, P. Littlewood
- PhysicsPhysical review letters
- 7 February 2012
TLDR
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
- N. Hine, P. Haynes, A. Mostofi, Chris-Kriton Skylaris, M. Payne
- PhysicsComput. Phys. Commun.
- 1 July 2009
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
- Greg Lever, D. Cole, N. Hine, P. Haynes, M. Payne
- PhysicsJournal of physics. Condensed matter : an…
- 19 February 2013
TLDR
Visualizing electrostatic gating effects in two-dimensional heterostructures
- Paul V. Nguyen, Natalie C. Teutsch, N. Wilson
- PhysicsNature
- 15 April 2019
TLDR
Supercell size scaling of density functional theory formation energies of charged defects
- N. Hine, Kilian Frensch, W. Foulkes, M. Finnis
- Physics
- 2009
18.09.12 KB. Published pdf uploaded, ok to add to spiral. APS states that pdf ok to post on institutional repository.
Anisotropic charge screening and supercell size convergence of defect formation energies
One of the main sources of error associated with the calculation of defect formation energies using plane-wave density functional theory (DFT) is finite size error resulting from the use of…
Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory.
- N. Hine, J. Dziedzic, P. Haynes, Chris-Kriton Skylaris
- Computer ScienceThe Journal of chemical physics
- 9 September 2011
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with…
Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations
- N. Todorova, A. Makarucha, N. Hine, A. Mostofi, I. Yarovsky
- Chemistry, BiologyPLoS Comput. Biol.
- 1 December 2013
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