Publications – Highlights

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

Published in Physical Review Letters.

Surface chemistry on a polarizable surface: Coupling of CO with KTaO₃(001)

Published in Science Advances.

Competing electronic states emerging on polar surfaces

Published in Nature Communications.

Machine learning for exploring small polaron configurational space

Published in npj Computational Materials.

Structure of an Ultrathin Oxide on Pt₃Sn(111) Solved by Machine Learning Enhanced Global Optimization

Published in Angewandte Chemie and ranked in the top 10 % of articles.

Reconstruction changes drive surface diffusion and determine the flatness of oxide surfaces

Published in Journal of Vaccum Science & Technology A and featured as AIP Scilight in February 2022.

CO oxidation by Pt₂/Fe₃O₄: Metastable dimer and support configurations facilitate lattice oxygen extraction

Published in Science Advances and featured as TU Wien press release on April 4^th 2022.