David D ORegan
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Explore the profile of David D ORegan including associated specialties, affiliations and a list of published articles.
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Articles
21
Citations
230
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Recent Articles
1.
Lambert D, ORegan D
RSC Adv
. 2024 Dec;
14(52):38645-38659.
PMID: 39659602
Recent advances have shown that first-principles DFT+ techniques, such as DFT++ with parameters from linear response, are capable of high bandgap accuracy in transition metal oxides at a fraction of...
2.
Chai Z, Si R, Chen M, Teobaldi G, ORegan D, Liu L
J Chem Theory Comput
. 2024 Oct;
20(20):8984-9002.
PMID: 39360658
We present the implementation of the Hubbard () and Hund () corrected Density Functional Theory (DFT + + ) functionality in the Quickstep program, which is part of the CP2K...
3.
Burgess A, Linscott E, ORegan D
Phys Rev Lett
. 2024 Jul;
133(2):026404.
PMID: 39073931
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique. This generalizes the well-known constancy condition,...
4.
Burgess A, Linscott E, ORegan D
J Chem Phys
. 2023 Dec;
159(21).
PMID: 38038199
It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2Ev[N0] ≤ Ev[N0...
5.
Murray C, Mamyraimov D, Ali M, Downing C, Povey I, McCloskey D, et al.
ACS Appl Electron Mater
. 2023 Aug;
5(8):4080-4093.
PMID: 37637971
Next-generation heat-assisted magnetic recording (HAMR) relies on fast, localized heating of the magnetic medium during the write process. Au plasmonic near-field transducers are an attractive solution to this challenge, but...
6.
Bhandary S, Poli E, Teobaldi G, ORegan D
ACS Nano
. 2023 Mar;
17(6):5974-5983.
PMID: 36881865
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly...
7.
Almohammed S, K Orhan O, Daly S, ORegan D, Rodriguez B, Casey E, et al.
JACS Au
. 2022 May;
1(11):1987-1995.
PMID: 35574042
Enhancement of fluorescence through the application of plasmonic metal nanostructures has gained substantial research attention due to the widespread use of fluorescence-based measurements and devices. Using a microfabricated plasmonic silver...
8.
Zotti L, ORegan D
J Phys Condens Matter
. 2022 Apr;
34(27).
PMID: 35439752
We carried out first-principles density-functional theory calculations to study the work of separation for five different metal-metal interfaces, each of them comprising thin layers of selected metals (Cr, W, Ta,...
9.
Elibol K, Mangler C, ORegan D, Mustonen K, Eder D, Meyer J, et al.
ACS Nano
. 2021 Aug;
15(9):14373-14383.
PMID: 34410707
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and placement remain scarce. We report here the self-assembly of room-temperature-stable single...
10.
Zhussupbekov K, Walshe K, Walls B, Ionov A, Bozhko S, Ksenz A, et al.
J Phys Chem C Nanomater Interfaces
. 2021 Jul;
125(10):5549-5558.
PMID: 34276852
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the...