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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…
Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-p…
Vanadium dioxide : A Peierls-Mott insulator stable against disorder
Cedric Weber, David D. O'Regan, Nicholas D. M. Hine +3
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with n…