David D. O'Regan
David D. O'Regan
Trinity College Dublin, The University of Dublin: School of Physics, SFI AMBER Centre, and CRANN
Verified email at tcd.ie - Homepage
Cited by
Cited by
Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics
D Hanlon, C Backes, E Doherty, CS Cucinotta, NC Berner, C Boland, ...
Nature communications 6, 2015
Self-assembled quantum dots in a nanowire system for quantum photonics
M Heiss, Y Fontana, A Gustafsson, G Wüst, C Magen, DD O’Regan, ...
Nature Materials, 2013
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
Subspace representations in ab initio methods for strongly correlated systems
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 83 (24), 245124, 2011
Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets
C Backes, D Campi, BM Szydlowska, K Synnatschke, E Ojala, ...
ACS nano 13 (6), 7050-7061, 2019
Projector self-consistent DFT+ U using nonorthogonal generalized Wannier functions
DD O’Regan, NDM Hine, MC Payne, AA Mostofi
Physical Review B 82 (8), 081102, 2010
Renormalization of myoglobin–ligand binding energetics by quantum many-body effects
C Weber, DJ Cole, DD O’Regan, MC Payne
Proceedings of the National Academy of Sciences 111 (16), 5790-5795, 2014
Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
C Weber, DD O’Regan, NDM Hine, PB Littlewood, G Kotliar, MC Payne
Physical Review Letters 110 (10), 106402, 2013
Ligand Discrimination in Myoglobin from Linear-Scaling DFT+ U
DJ Cole, DD O’Regan, MC Payne
The Journal of Physical Chemistry Letters 3 (11), 1448-1452, 2012
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
Linear-scaling DFT+ U with full local orbital optimization
DD O’Regan, NDM Hine, MC Payne, AA Mostofi
Physical Review B 85 (8), 085107, 2012
Role of spin in the calculation of Hubbard and Hund's parameters from first principles
EB Linscott, DJ Cole, MC Payne, DD O'Regan
Physical Review B 98 (23), 235157, 2018
Optimization of constrained density functional theory
DD O'Regan, G Teobaldi
Physical Review B 94 (3), 035159, 2016
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
DHP Turban, G Teobaldi, DD O'Regan, NDM Hine
Physical Review B 93 (16), 165102, 2016
Quantum mechanics in an evolving Hilbert space
E Artacho, DD O'Regan
Physical Review B 95 (11), 115155, 2017
Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
G Moynihan, S Sanvito, D D O’Regan
2D Materials 4 (4), 045018, 2017
Optimised projections for the ab initio simulation of large and strongly correlated systems
DD O'Regan
Springer, Berlin, Heidelberg, 2011
Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 85 (19), 193101, 2012
A simple descriptor for energetics at fcc-bcc metal interfaces
LA Zotti, S Sanvito, DD O’Regan
Materials & Design 142, 158-165, 2018
Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules
S Roychoudhury, S Sanvito, DD O’Regan
Scientific Reports 10 (1), 1-12, 2020
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