23 citations · 44 across the 9 of their papers we have counts for
3 papers · 1 filter
Influence of Hydrogen-Incorporation on the Bulk Electronic Structure and Chemical Bonding in Palladium
L. J. Bannenberg, F. García-Martínez, P. Lömker +6
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date l…
Simulation of Radiation Damage on [M(COD)Cl] using Density Functional Theory
Nathalie K. Fernando, Nayera Ahmed, Katherine Milton +3
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex sy…
Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
Niklas Göllmann, Matthew R. Ludwig, Peter Wind +2
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structur…