Postdoctoral Fellow, MIT DMSE
Swiss National Science Foundation (SNSF) Fellow
Email: steinmig
Education
2024: Postdoctoral researcher, Reiher group, ETH Zurich
2023: PhD in Theoretical Chemistry, Reiher group, ETH Zurich
2019: Master in Chemistry, University Innsbruck
2017: Bachelor in Chemistry, University Innsbruck
Background and Research Interests
My research focuses on advancing our understanding of reaction mechanisms through the development of automated algorithms for discovering and elucidating chemical reactions at the atomic scale. I am passionate about leveraging computational techniques to tackle challenges in catalyst design and optimization, particularly for green energy applications.
During my PhD, I co-developed the open-source software framework SCINE, which enables the automated exploration of chemical reaction networks. This framework, inter alia, identifies possible chemical reactions for a given set of compounds based on first-principles with minimal chemical assumptions. For multi-step reaction mechanisms, I introduced a guided yet automated exploration approach, which I demonstrated on several transition metal catalysts. I also extended real-time calculations to quantum mechanical / molecular mechanical hybrid models which allows the study of chemical reactions in nanoscopic systems, such as proteins and metal-organic frameworks, in real-time during active manipulations by a user.
Currently, my research focuses on elucidating atomistic reaction mechanisms in complex heterogeneous systems, such as zeolites. By combining quantum chemistry, machine learning potentials, and differentiable simulations, I aim to create a framework for understanding reactions in highly complex environments as well as designing and optimizing catalysts. This research is geared toward improving our understanding of chemical reactions that are central for energy-intensive industrial processes, contributing to the green energy transition.
Profiles
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