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Lista de obras de David D O'Regan

Flexing Piezoelectric Diphenylalanine-Plasmonic Metal Nanocomposites to Increase SERS Signal Strength

scientific article published on 15 October 2020

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

artículo científico publicado en 2013

Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ U based correction of self-interaction error ⬇️

article

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

artículo científico publicado en 2012

Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics

artículo científico publicado en 2015

Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

scholarly article published 2012

Optimization of constrained density functional theory ⬇️

article by David D O'Regan & Gilberto Teobaldi published 28 July 2016 in Physical Review B

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects ⬇️

artículo científico publicado en 2014

Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT ⬇️

article by David H. P. Turban et al published 1 April 2016 in Physical Review B

The ONETEP linear-scaling density functional theory program

scientific article published on 01 May 2020

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

scientific article published in Physical Review Letters

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