Peter Kraus
Junior Research Group Leader at Technische Universität Berlin
Berlin, Germany
Summary
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Rockstar🎓
Top SchoolPeter Kraus is an applied computational chemist and junior research group leader at TU Berlin who blends operando experiments, ab initio modelling, and microkinetic simulation to probe how electronic conductivity influences heterogeneous catalysis. With eight years of research experience across top labs (Fritz Haber, Empa, Curtin, Imperial), he builds open, automated instrument workflows and FAIR data pipelines while developing open-source tools for digital catalysis and electrochemical systems. His work spans perovskite conductivity modelling, gas diffusion electrode electrocatalysis, and method development in quantum chemistry, reflecting a rare mix of hands-on experiment, code, and theory. Passionate about reproducibility, he actively integrates instrument automation and open-access practices into lab culture, making data and software as central as publications.
8 years of coding experience
4 years of employment as a software developer
Doctor of Philosophy (PhD), Mechanical Engineering - Thermofluids, Doctor of Philosophy (PhD), Mechanical Engineering - Thermofluids at Imperial College LondonMaster in Science (MSci), Chemistry, First, Master in Science (MSci), Chemistry, First at The University of Glasgow
Slovak, Czech, German, English
Github Skills (115)
parser10
python10
computational-chemistry10
differentiation10
electrochemistry10
chemistry10
quantum-computing10
physics10
calculation10
datagram10
propagation10
quantum-chemistry10
catalysis10
post-processing9
reader9
Programming languages (7)
Github contributions (5)
PeterKraus/psi4
Dec 2017 - Nov 2021
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Contributions:1 PR, 157 pushes, 70 branches in 4 years
chemistrypythonquantum-computingelectronic-structureelectronic
PeterKraus/dgbowl-schemas
Mar 2022 - Oct 2024
Contributions:93 pushes, 55 branches in 2 years 7 months
ajvvalidationvalidatorsschema-validationschemas
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