36 citations · 84 across the 3 of their papers we have counts for
3 papers
Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
S. J. Magorrian, A. J. Graham, N. Yeung +6
In van der Waals heterostructures, the relative alignment of bands between layers, and the resulting band hybridisation, are key factors in determining a range of electronic proper…
Calculating dispersion interactions using maximally-localized Wannier functions
Lampros Andrinopoulos, Nicholas D. M. Hine, Arash A. Mostofi
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier func…
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…