A5012870890- Machine Learning in Materials Science
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Computational Drug Discovery Methods
- Copper-based nanomaterials and applications
- Advanced X-ray and CT Imaging
- Metabolomics and Mass Spectrometry Studies
- X-ray Diffraction in Crystallography
Newcastle University
2022-2024
Abstract Computational spectroscopy has emerged as a critical tool for researchers looking to achieve both qualitative and quantitative interpretations of experimental spectra. Over the past decade, increased interactions between experiment theory have created positive feedback loop that stimulated developments in domains. In particular, accuracy calculations led them becoming an indispensable analysis spectroscopies across electromagnetic spectrum. This progress is especially well...
Accurate computations of experimental observables are essential for interpreting the high information content held within x-ray spectra. However, complicated systems this can be difficult, a challenge compounded when dynamics becomes important owing to large number calculations required capture time-evolving observable. While machine learning architectures have been shown represent promising approach rapidly predicting spectral lineshapes, achieving simultaneously accurate and sufficiently...
X-ray absorption spectroscopy at the L2/3 edge can be used to obtain detailed information about local electronic and geometric structure of transition metal complexes. By virtue dipole selection rules, usually exhibits two distinct spectral regions: (i) "white line", which is dominated by bound transitions from metal-centred 2p orbitals into unoccupied with d character; intensity shape this band consequently reflects density states (d-DOS), strongly modulated mixing ligand involved in...
CuInS2 quantum dots have been studied in a broad range of applications, but despite this, the fine details their charge carrier dynamics remain subject intense debate. Two most relevant points discussion are hole and influence Cu:In synthesis stoichiometry on them. It has proposed that Cu-deficiency leads to formation Cu2+, affecting localization holes into Cu defects. Importantly, it is precisely these confined states which used explain interesting photoluminescence properties dots. We use...