Frontiers of Multiscale Modelling in Materials, Energy & Catalysis X

Key data

Venue: Hotel Port
Start: 12:30 pm, Monday 22nd June 2026
End:   02:00 pm, Friday 26th June 2026

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Organizers & contact

• Daria Ustimchuk
• Andreas Panagiotopoulos
• Damian Baláž
• Ann Kathrin Tran
• Karsten Reuter

SCOPE & VENUE

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.
Efforts combined across multiple disciplines are the key to comprehensively linking the insights that modeling and simulations can provide across all relevant length and time scales: at the molecular level, first-principles electronic-structure calculations unravel the making and breaking of chemical bonds. At the mesoscopic scale, statistical simulations account for the interplay between all elementary steps involved in catalytic and energy processes. Finally, at the macroscopic scale continuum theories yield the effect of heat and mass transfer, ultimately scaling up to a plant or device-wide simulation. Multi-scale modeling thus finds its strength in a diversity of scientific backgrounds that ranges from physics and theoretical chemistry to chemical engineering. This diversity, however, also renders the promotion of internal communication and scientific exchange all the more essential.
In the tradition of its highly successful prequels in the years since 2015 we anticipate this multidisciplinary workshop to provide again a unique platform for exchange, discussion, and collaborative research with leading groups around the world. Scientifically the meeting will be organized in sessions that are topically focused on the following key branches of materials science modeling:

Topics

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

 
Confirmed Invited Speakers

• M. Andersen, Aarhus University (DK)
• A. Genreith-Schriever, Rheinisch-Westfälische Technische Hochschule Aachen (DE)
• G. Kastlunger, Technical University of Denmark (DK)
• G. Madsen, University of Wien (AT)
• H. Oberhofer, University of Bayreuth (DE)
• M. Probert, Univeryity of York (UK)
• M. Rossi, Max Planck Institute for the Structure and Dynamics of Matter (DE)
• R. Schmid, Ruhr-Universität Bochum (DE)

Participation & Registration

During the time at the Hotel Port 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.