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RSC Advances|December 11, 2024
Evaluation of first-principles Hubbard and Hund corrected DFT for defect formation energies in non-magnetic transition metal oxidesDaniel S Lambert, David D O'ReganJournal of Physics. Condensed Matter : an Institute of Physics Journal|April 25, 2019
Plasmonic performance of Au<sub>x</sub>Ag<sub>y</sub>Cu<sub>1-x-y</sub> alloys from many-body perturbation theoryOkan K Orhan, David D O'ReganJournal of Physics. Condensed Matter : an Institute of Physics Journal|April 19, 2022
Adhesion of thin metallic layers on Au surfacesLinda A Zotti, David D O'ReganScientific Reports|June 4, 2020
Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in moleculesSubhayan Roychoudhury, Stefano Sanvito, David D O'ReganThe Journal of Chemical Physics|December 1, 2023
The convexity condition of density-functional theoryAndrew C Burgess, Edward Linscott, David D O'ReganPhysical Review Letters|July 29, 2024
Tilted-Plane Structure of the Energy of Finite Quantum SystemsAndrew C Burgess, Edward Linscott, David D O'ReganThe Journal of Physical Chemistry Letters|August 20, 2015
Ligand Discrimination in Myoglobin from Linear-Scaling DFT+UDaniel J Cole, David D O'Regan, Mike C PayneACS Nano|March 7, 2023
Dynamical Screening of Local Spin Moments at Metal-Molecule InterfacesSumanta Bhandary, Emiliano Poli, Gilberto Teobaldi, et al.Proceedings of the National Academy of Sciences of the United States of America|April 11, 2014
Renormalization of myoglobin-ligand binding energetics by quantum many-body effectsCédric Weber, Daniel J Cole, David D O'Regan, et al.Journal of Chemical Theory and Computation|December 21, 2025
Failure of Hund's J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) ComplexesLórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni, et al.Pageof 3