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PhD/Master Thesis in Computational Catalysis at ... (No replies)

3 months ago
Alexander 3 months ago

We are looking for promising individuals who are interested in understanding catalysis at the atomic level based on using modern supercomputers, extensive collaboration with experimental work, and applying tools of data science. The PhD thesis will be embedded in a computational and surface science catalysis team supervised by Dr. Alexander Genest and Prof. Dr. Günther Rupprechter, being part of the Model Catalysis and Surface Science research group at the Institute of Material Chemistry of TU Wien. The project addresses application-oriented topics using close interactions with senior advisors and international collaboration partners. The PhD position (up to 4 years) will be financed by the Austrian Science Fund (FWF). We are an international team and offer excellent infrastructure and possibilities for high-level research.

A successful candidate

  • Is a curious mind wishing to uncover complex challenges
  • Is driven by the desire to learn
  • Shows excellent problem-solving skills
  • Clearly presents his ideas and discoveries
  • Has first experience with plane-wave DFT codes
  • Is interested to closely interact with experimentalists
  • Is comfortable with writing scripts or small codes
  • Has a solid understanding of quantum chemistry or comparable classes

 The research will involve  

  • Controlling selective C-H bond cleaving / formation at metal (alloy) surfaces
    (ACS Catalysis 2018: DOI: 10.1021/acscatal.8b01013)
  • Understanding selective oxidation catalysis, especially activation of O2, CO2, H2O
    (Nature Communications 2020: DOI:10.1038/s41467-020-16027-9, ACS Catalysis 2018: DOI:10.1021/acscatal.8b01237)
  • Reactions at the metal/oxide interface (Nature Materials 2018: DOI:10.1038/s41563-018-0080-y; Nature Communications 2020: DOI: 10.1038/s41467-020-20377-9)  

If you share our passion for understanding challenging scientific problems in the field of computational catalysis, we invite you to send your CV to [email protected]



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Ab initio (from electronic structure) calculation of complex processes in materials