23 citations · 44 across the 9 of their papers we have counts for
11 papers
Lifetime effects and satellites in the photoelectron spectrum of platinum metal
Prajna Bhatt, José Julio Gutiérrez Moreno, Laura E. Ratcliff +9
This work presents a comprehensive investigation of the electronic structure and many-body photoemission effects in metallic platinum using reflection high-energy electron energy-l…
A Comprehensive Experimental and Theoretical Spectroscopic Study of Proteinogenic Amino Acids
Ann S. Y. Lu, Prajna Bhatt, Nathalie K. Fernando +2
Amino acids are essential building blocks of life, yet our understanding of their chemistry and electronic structure in the solid state remains limited. This is particularly import…
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…
Revealing the bonding nature and electronic structure of early transition metal dihydrides
Curran Kalha, Laura E. Ratcliff, Giorgio Colombi +11
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramoun…
Probing Disorder in 2CzPN using Core and Valence States
Nathalie K. Fernando, Martina Stella, William Dawson +4
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emi…
Tackling Disorder in -GaO
Laura E. Ratcliff, Takayoshi Oshima, Felix Nippert +19
GaO and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as GaO offers potential for electronic struc…
Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
Curran Kalha, Laura E. Ratcliff, Julio J. Gutiérrez Moreno +10
Tungsten is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterisation of tungste…
Thermal and Oxidation Stability of TiW Diffusion Barriers Investigated by Soft and Hard X-ray Photoelectron Spectroscopy
Curran Kalha, Sebastian Bichelmaier, Nathalie K. Fernando +10
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from t…
A Combined Density Functional Theory and X-ray Photoelectron Spectroscopy Study of the Aromatic Amino Acids
Anna Regoutz, Marta S. Wolinska, Nathalie K. Fernando +1
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In p…