Search Results - "O’Regan, David D"

Monolayer Capping Provides Close to Optimal Resistance to Laser Dewetting of Au Films by Murray, Christopher P., Mamyraimov, Daniyar, Ali, Mugahid, Downing, Clive, Povey, Ian M., McCloskey, David, O’Regan, David D., Donegan, John F.

“…Next-generation heat-assisted magnetic recording (HAMR) relies on fast, localized heating of the magnetic medium during the write process. Au plasmonic…”
Get full text

Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets by Backes, Claudia, Campi, Davide, Szydlowska, Beata M, Synnatschke, Kevin, Ojala, Ezgi, Rashvand, Farnia, Harvey, Andrew, Griffin, Aideen, Sofer, Zdenek, Marzari, Nicola, Coleman, Jonathan N, O’Regan, David D

“…Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and…”
Get full text

Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics by Hanlon, Damien, Backes, Claudia, Doherty, Evie, Cucinotta, Clotilde S., Berner, Nina C., Boland, Conor, Lee, Kangho, Harvey, Andrew, Lynch, Peter, Gholamvand, Zahra, Zhang, Saifeng, Wang, Kangpeng, Moynihan, Glenn, Pokle, Anuj, Ramasse, Quentin M., McEvoy, Niall, Blau, Werner J., Wang, Jun, Abellan, Gonzalo, Hauke, Frank, Hirsch, Andreas, Sanvito, Stefano, O’Regan, David D., Duesberg, Georg S., Nicolosi, Valeria, Coleman, Jonathan N.

“…Few-layer black phosphorus (BP) is a new two-dimensional material which is of great interest for applications, mainly in electronics. However, its lack of…”
Get full text

Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon Heteroatoms by Elibol, Kenan, Mangler, Clemens, O’Regan, David D, Mustonen, Kimmo, Eder, Dominik, Meyer, Jannik C, Kotakoski, Jani, Hobbs, Richard G, Susi, Toma, Bayer, Bernhard C

“…Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and placement remain scarce. We…”
Get full text

Dynamical Screening of Local Spin Moments at Metal–Molecule Interfaces by Bhandary, Sumanta, Poli, Emiliano, Teobaldi, Gilberto, O’Regan, David D.

“…Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to…”
Get full text

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules by Roychoudhury, Subhayan, Sanvito, Stefano, O’Regan, David D.

“…We introduce neutral excitation density-functional theory (XDFT), a computationally light, generally applicable, first-principles technique for calculating…”
Get full text

Tilted-Plane Structure of the Energy of Finite Quantum Systems by Burgess, Andrew C, Linscott, Edward, O'Regan, David D

“…The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the…”
Get full text

Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K by Chai, Ziwei, Si, Rutong, Chen, Mingyang, Teobaldi, Gilberto, O’Regan, David D., Liu, Li-Min

“…We present the implementation of the Hubbard (U) and Hund (J) corrected Density Functional Theory (DFT + U + J) functionality in the Quickstep program, which…”
Get full text

Flexing Piezoelectric Diphenylalanine–Plasmonic Metal Nanocomposites to Increase SERS Signal Strength by Almohammed, Sawsan, Fularz, Agata, Zhang, Fengyuan, Alvarez-Ruiz, Diana, Bello, Frank, O’Regan, David D, Rodriguez, Brian J, Rice, James H

“…Piezoelectric quasi-1D peptide nanotubes and plasmonic metal nanoparticles are combined to create a flexible and self-energized surface-enhanced Raman…”
Get full text

Vanadium dioxide: a Peierls-Mott insulator stable against disorder by Weber, Cédric, O'Regan, David D, Hine, Nicholas D M, Payne, Mike C, Kotliar, Gabriel, Littlewood, Peter B

“…Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter, we develop and carry out state-of-the-art linear scaling…”
Get full text

Enhanced Spin–Orbit Coupling in Heavy Metals via Molecular Coupling by Alotibi, Satam, Hickey, Bryan J, Teobaldi, Gilberto, Ali, Mannan, Barker, Joseph, Poli, Emiliano, O’Regan, David D, Ramasse, Quentin, Burnell, Gavin, Patchett, James, Ciccarelli, Chiara, Alyami, Mohammed, Moorsom, Timothy, Cespedes, Oscar

“…5d metals are used in electronics because of their high spin–orbit coupling (SOC) leading to efficient spin-electric conversion. When C60 is grown on a metal,…”
Get full text

Surface Modification and Subsequent Fermi Density Enhancement of Bi(111) by Zhussupbekov, Kuanysh, Walshe, Killian, Walls, Brian, Ionov, Andrei, Bozhko, Sergei I, Ksenz, Andrei, Mozhchil, Rais N, Zhussupbekova, Ainur, Fleischer, Karsten, Berman, Samuel, Zhilyaev, Ivan, O’Regan, David D, Shvets, Igor V

“…Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental…”
Get full text

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects by Weber, Cédric, Cole, Daniel J., O'Regan, David D., Payne, Mike C.

“…We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic…”
Get full text

Importance of many-body effects in the Kernel of hemoglobin for ligand binding by Weber, Cédric, O'Regan, David D, Hine, Nicholas D M, Littlewood, Peter B, Kotliar, Gabriel, Payne, Mike C

“…We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding…”
Get full text

Electric Field Tunability of Photoluminescence from a Hybrid Peptide–Plasmonic Metal Microfabricated Chip by Almohammed, Sawsan, K. Orhan, Okan, Daly, Sorcha, O’Regan, David D, Rodriguez, Brian J, Casey, Eoin, Rice, James H

“…Enhancement of fluorescence through the application of plasmonic metal nanostructures has gained substantial research attention due to the widespread use of…”
Get full text

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U by Cole, Daniel J, O’Regan, David D, Payne, Mike C

“…Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an…”
Get full text

Reproducibility in G0W0 calculations for solids by Rangel, Tonatiuh, Del Ben, Mauro, Varsano, Daniele, Antonius, Gabriel, Bruneval, Fabien, da Jornada, Felipe H., van Setten, Michiel J., Orhan, Okan K., O’Regan, David D., Canning, Andrew, Ferretti, Andrea, Marini, Andrea, Rignanese, Gian-Marco, Deslippe, Jack, Louie, Steven G., Neaton, Jeffrey B.

“…Ab initio many-body perturbation theory within the GW approximation is a Green’s function formalism widely used in the calculation of quasiparticle excitation…”
Get full text

A simple descriptor for energetics at fcc-bcc metal interfaces by Zotti, Linda A., Sanvito, Stefano, O’Regan, David D.

“…We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab…”
Get full text

Subspace representations in ab initio methods for strongly correlated systems by O’Regan, David D., Payne, Mike C., Mostofi, Arash A.

Get full text

Linear-scaling DFT +  U with full local orbital optimization by O’Regan, David D., Hine, Nicholas D. M., Payne, Mike C., Mostofi, Arash A.

“…We present an approach to the DFT + U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state…”
Get full text