The Recent Advances in Computer-aided X-ray Spectroscopy (RACXS 2024) workshop took place on 17-20 June at Aalto University, Finland. The event took place at the Department of Chemistry and Materials Science and was locally organized by Miguel Caro, Tigany Zarrouk and Patrick Rinke, and was financially supported by Psi-K, the Finnish  CECAM node, the Aalto University Science Institute and the Aalto University Department of Chemistry and Materials Science.

The workshop gathered circa 60 participants from various countries (especially from Europe) to discuss about the current state of art and trends in computational approaches to predicting and interpreting X-ray spectroscopy of molecules and materials. The workshop was not limited to computational experts but also featured a good representation of experimentalists eager to use and curious about how to use novel computer-based methodologies to undertand the link between X-ray spectra and the atomic-scale structure of molecules and materials.

As expected, machine learning featured prominently in this workshop, but we also discussed developments in electronic structure methods for core-level prediction. In addition to these, the most prominent themes of the workshop were on deconvolution of X-ray spectra and incorporation of experimental observables into computational workflows.

Further information about the workshop can be found in the official website. Continue reading Recent Advances in Computer-aided X-ray Spectroscopy →