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Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications
Elisabetta Landini, Karsten Reuter, Harald Oberhofer
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly…
Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts
Martin Deimel, Hector Prats, Michael Seibt +2
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. I…
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
Wenbin Xu, Karsten Reuter, Mie Andersen
Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these direct…