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.

Schedule and program

Some of the speakers agreed to share their talks publicly.

The conference’s schedule was the following:

	Monday 17 June		Tuesday 18 June	Wednesday 19 June	Thursday 20 June
		9:30	Mounir Mensi (invited): “Dealing with the Surjective Nature of XPS”	Reinhard Maurer (invited): “X-ray spectroscopic signatures of chemical bonding and dynamics at metal-organic interfaces”	Maria Chan (invited): “Data-driven capture and analysis of core-level spectra”
		10:10	Javier Heras-Domingo (contributed): “Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data”	Dylan Morgan (contributed): “Using Orbital-Constrained DFT to Simulate Surface Spectroscopy with Relativistic Corrections”	Aneta Gójska (contributed): “The K-X-ray intensity ratios as a tool of examination and thickness measurements of coating layers”
		10:30	Coffee break
		11:00	Sami Sainio (invited): “Interpretation of experimental spectra and some related pitfalls”	Deyu Lu (invited): “Data-driven X-ray absorption spectral analysis: theory, workflow, database and machine learning”	Anna Regoutz (invited): “Recent developments in Hard X-ray Photoelectron Spectroscopy and Combination with Theoretical Approaches”
		11:40	Sam Hall (contributed): “X-ray Absorption Spectra Prediction of Extended Graphene Oxide Nanoflakes using Graph Neural Networks”	Bo Zhao (contributed): “Automated Mössbauer spectroscopy”	Michael Walter (contributed): “Predicting x-ray absorption and photoemission spectra on the absolute energy scale”
		12:00	Lunch at Maukas	Lunch at Maukas	Lunch at conference venue
		13:30	Robert Palgrave (invited): “Quantitative Simulation of XPS Valence Band Spectra from DFT”	Annika Bande (invited): “Prediction AND INTERPRETATION of XAS Spectra using Graph Neural Networks”	Conor Rankine (contributed): “Teaching Core-Hole Spectroscopy to a Deep Neural Network”
14:00	Welcome to participants at Kemistintie 1 (coffee served)	13:50			Thomas Pope (contributed): “Refining the Syllabus: Can Physically Motivated Descriptors Improve Predictions”
		14:10	Lena Bäuml (contributed): “Following the Coupled Nuclear and Electron Dynamics of Chlorophyll with XMS-CASPT2 X-Ray Absorption Spectra”	Navanthara Karippara Jayadev (contributed): “Insights to the Auger decay in benzene”	Bibek Samal (contributed): “A Parameter-Free Approach for Modeling X-ray Emission and Photoelectron Spectroscopy”
14:30	Dorothea Golze (invited): “Accurate prediction of core-level spectra with GW for complex materials”	14:30	Coffee break
15:10	Paavo Penttilä (invited): “Upgrading X-ray scattering analysis of wood through modeling and machine learning”	15:00	Xing Wang (tutorial): “Streamlining Core-Level Spectroscopy Calculations with AiiDAlab Quantum ESPRESSO App”	Tigany Zarrouk (tutorial): “TurboGAP : Machine-Learned Potential Atomistics with Experimental Observable Prediction/Optimization”
15:50 – 17:00	Mingling (snacks & refreshments)	16:00 – 17:30	Poster session (snacks & refreshments)
		19:00 – 21:00		Dinner at Restaurant Fat Lizard Otaniemi

Participants

This is the list of RACXS participants:

Abdurrahman	Adhyatma	University of Turku	[email protected]
Annika	Bande	Hannover Univeristy and Helmholtz-Zentrum Berlin
Lena	Bäuml	Ludwig Maximilian University of Munich
Prajna	Bhatt	UCL
Miguel	Caro	Aalto University	[email protected]
Maria	Chan	Argonne National Laboratory	[email protected]
Prathibha	Chandrashekhar	Uppsala University	[email protected]
Carlos	Corral-Casas	Imperial College London	[email protected]
Mandira	Das	University of Turku	[email protected]
Dhilan	Devadasan	Thermo Fisher Scientific	[email protected]
Andrea Filippo	Di Feo	LUT University	[email protected]
Aneta	Gójska	National Centre for Nuclear Studies	[email protected]
Dorothea	Golze	TU Dresden	[email protected]
Sam	Hall	Helmholtz-Zentrum Berlin	[email protected]
Javier	Heras Domingo	ICIQ	[email protected]
Rina	Ibragimova	Aalto University	[email protected]
Nayanthara	K. Jayadev	University of Southern California	[email protected]
Jiahui	Kang	Aalto Universtiy	[email protected]
Jannis	Kockläuner	TU Dresden	[email protected]
Alisher	Kumarov	LUT	[email protected]
Deyu	Lu	Brookhaven National Laboratory	[email protected]
Reinhard	Maurer	University of Warwick
Mounir	Mensi	EPFL – Switzerland	[email protected]
Clelia	Middleton	Newcastle University
Dylan	Morgan	University of Warwick	[email protected]
Holger	Neupert	CERN	[email protected]
Robert	Palgrave	UCL	[email protected]
Paavo	Penttilä	Aalto University
Thomas	Pope	Newcastle University	[email protected]
Paulina	Prslja	Aalto university	[email protected]
Ramesh	Raju	Aalto University	[email protected]
Conor	Rankine	University of York
Anna	Regoutz	University College London
Sami	Sainio	Aalto/SLAC
Bibek	Samal	Tata Institute of Fundamental Research	[email protected]
Ari Paavo	Seitsonen	École Normale Supérieure	[email protected]
Torsten	Staab	University Würzburg – LCTM	[email protected]
Milica	Todorovic	University of Turku
Krystian	Trela	National Centre for Nuclear Studies	[email protected]
Ryan	Trevorah	University of Helsinki	[email protected]
Xing	Wang	Paul Scherrer Institute	[email protected]
Yanzhou	Wang	Aaalto University	[email protected]
Michael	Walter	University of Freiburg	[email protected]
Yerkezhan	Yerkinbekova	LUT University	[email protected]
Tigany	Zarrouk	Aalto University	[email protected]
Bo	Zhao	TU Darmstadt	[email protected]