Technical University of Munich
Lehrstuhl für KI-basierte Materialforschung (Prof. Rinke)
James-Franck-Str. 1
85748 Garching b. München
The Chair of AI-based Materials Science is developing electronic structure and machine learning methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences.The electronic structure gives us an atomistic view on matter that is important for many applications.
Examples are materials for clean energy production, light-emitting devices (LEDs) or information and communication technologies (ICT). Perturbing the electronic structure, as done in spectroscopy, reveals more information about matter.
We develop and use theoretical spectroscopy methods to probe the properties of molecules, molecules on surfaces, nanostructures, as well as semiconductors and their surfaces. We also investigate data as new resource in materials science. We participate in the development of a large scale materials database and study the potential of database driven materials science.
Physical Review B
Abstract: Coupled optical and magnetic excitations can give rise to remarkably strong magneto-optic responses. This is particularly evident in van der Waals magnets, such as the antiferromagnet CrSBr, where…
Journal of Chemical Physics
Abstract: The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected…
Scientific Data
Abstract: Data-driven materials discovery to accelerate the development of new catalysts for the green transition shows great promise, but requires machine-interpretable experimental data. For this purpose, we…
npj Computational Materials
Abstract: The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even…
Materials and Design
Abstract: The development of digitally enhanced fabrics is growing, but progress is currently being hampered by a lack of sustainable alternatives to metallic conductors. In particular, the process of testing…
Physical Review Materials
Abstract: Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional…
Physical Review Materials
Abstract: Quaternary mixed-metal M(II)2M(III)Ch2X3 chalcohalides are an emerging material class for photovoltaic absorbers that combines the beneficial optoelectronic properties of lead-based halide perovskites…
Digital Discovery
Abstract: The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex…
Atmospheric Chemistry and Physics
Abstract: Chemical ionization mass spectrometry (CIMS) is widely used in atmospheric chemistry studies. However, due to the complex interactions between reagent ions and target compounds, chemical understanding…
Materials and Design
Abstract: For applications in soft robotics and smart textiles, thermally-activated, twisted, and coiled polymer actuators can offer high mechanical actuation with proper optimization of their processing…
