Frontiers of Multiscale Modelling in Materials, Energy & Catalysis X

Frontiers of Multiscale Modelling in Materials, Energy & Catalysis X

Key data

Venue: Hotel Marena Wellness & Spa
Start: 12:30 pm, Monday 22nd April 2024
End:   02:00 pm, Friday 26th April 2024

Organizers & contact



Modern computational science has established itself as a key contributor in the understanding and interpretation of complex processes in physics, chemistry and material science. The key challenge in the quest for a quantitative understanding lies in a coherent treatment of molecular-level mechanisms underlying macroscopic phenomena in chemical processing. At present this is an issue that receives even further impetus from the basic energy science perspective, which will ultimately enable a rational design of novel catalysts, efficient energy suppliers, and improved production strategies.

Our workshop focuses on combining efforts across multiple disciplines towards comprehensively linking the insights that modelling, simulation and data science can provide across all relevant length and time scales: from first-principles electronic structure calculations on the molecular level, to statistical simulations at the mesoscopic scale, and up to continuum theories relevant to the macroscopic scale. In an informal spirit, the workshop will launch a series of oral presentations from all participants, allowing plentiful time in between for questions, comments, and discussions. Furthermore, additional time will be purposefully reserved during the day for more informal discussions and group activities.

The venue will be the Hotel Marena Wellness & Spa, in Poland, which provides a beautiful and tranquil setting that will enhance the overall conference experience.



  • Machine Learning
  • Charge Transfer, Carrier Mobility & Electrochemistry
  • Battery Materials & Technology
  • Catalysis & Multiscale Modeling

Confirmed Invited Speakers

  • R. Schmid, Ruhr-Universität Bochum (DE)
  • M. Probert, University of York (UK)
  • L. Bartók-Pártay, University of Warwick (UK)
  • H. Türk, École Polytechnique Fédérale de Lausanne (CH)
  • M. Andersen, Aarhus Institute of Advanced Studies (DEN)
  • R. Cheula, Aarhus Institute of Advanced Studies (DEN)
  • H. Oberhofer, Universität Bayreuth (DE)
  • G. Michelitsch, ZEISS Semiconductor Manufacturing Technology  (DE)

Participation & Registration

During the time at the Hotel Marena Wellness & Spa we aim at creating a lively scientific exchange and discussions with active participation from everyone.

All participants will therefore be asked to submit a short abstract upon registration & contribute with an oral presentation of 20’ (15’ talk, 5’ discussion) or a poster during the meeting. The format is designed to be highly beneficial for younger scientists in particular to relate their work to that of others, to convey the “bigger picture” of a hierarchical approach towards multi-scale simulations, to improve their presentation skills, and to receive feeback by more experienced colleagues and researchers.

For participation inquiries, please contact one of the organisers (Patricia König, Tabea Huss or Charles Warren Percival Pare).

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