37 citations · 106 across the 7 of their papers we have counts for
7 papers
Multiscale Design of Au-Based Alloys for Improved Plasmon Delivery and Nanoheating in Near-Field Transducers
Okan K. Orhan, Frank Daniel Bello, Nicolás Abadía +3
Plasmonic near-field transducers (NFTs) play a key role in administering nanoscale heating for a number of applications ranging from medical devices to next generation data process…
Reconciling the theoretical and experimental electronic structure of NbO2
Samuel Berman, Ainur Zhussupbekova, Jos E. Boschker +4
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated consi…
Unravelling the atomic and electronic structure of nanocrystals on superconducting Nb(110): Impact of the oxygen monolayer
Samuel Berman, Ainur Zhussupbekova, Brian Walls +6
The Niobium surface is almost always covered by a native oxide layer which greatly influences the performance of superconducting devices. Here we investigate the highly stable Niob…
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ based correction of self-interaction error
Glenn Moynihan, Gilberto Teobaldi, David D. O'Regan
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predo…
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
Cedric Weber, Daniel J. Cole, David D. O'Regan +1
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken…
Importance of many body effects in the kernel of hemoglobin for ligand binding
Cedric Weber, David D. O'Regan, Nicholas D. M. Hine +3
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 determined by local valence…