Theory Department - FHI der MPG

@thdept-fhi-mpg.bsky.social

We focus on quantitative #modeling of #material properties and functions, especially in #catalysts and #energy conversion devices.

Based in Berlin Dahlem.

Website: https://www.fhi.mpg.de/th-department

@thdept-fhi-mpg.bsky.social

3️⃣ What if embracing disorder helps us understand not just how catalysts work, but how they change and degrade? Could we find descriptors that survive the chaos and make AI-driven discovery more meaningful? Maybe the mess isn’t the problem to simplify away but the one we need to understand.

@thdept-fhi-mpg.bsky.social

2️⃣ What could we gain by embracing the mess? 🔬 Mechanisms and trends that differ fundamentally from those inferred from idealized models. Sometimes, moving beyond familiar structures means discovering entirely new ways to understand catalytic activity.

@thdept-fhi-mpg.bsky.social

1️⃣ What if we developed theory for catalysts as they actually work? Catalyst surfaces don’t necessarily stay neat and ordered under operating conditions. They evolve, restructure, and become disordered. Yet our theories often rely on idealized surfaces.

@thdept-fhi-mpg.bsky.social

👋Welcome to Simon, who starts as a new Master student in the @carbogno.bsky.social, where he will be working on "Magnetic Response in Extended Systems from First Principles". Simon is currently pursuing his M.Sc. in Chemistry at the @rwth.bsky.social, looking forward to be working with you! 👋

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@thdept-fhi-mpg.bsky.social

👏Congratulations to Lucas, who yesterday defended his Master’s thesis entitled "Modeling the Temperature- and Pressure-Dependent Kinetics of the Hydrogen Evolution and Oxidation Reactions on Pt" with flying colours! Last step before obtaining his MSc in Chemistry from Leibniz University Hannover! 👏

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@thdept-fhi-mpg.bsky.social

👏Congratulations Vanessa on winning the prestigious Ernst Haage Prize 2026 for groundbreaking research in heterogeneous thermal processes!👏 The Ernst Haage Foundation is supported by Max Planck Institute for Chemical Energy Conversion and the Max Planck Institut für Kohlenforschung! 🔗Link: 👇

@thdept-fhi-mpg.bsky.social

🚨 We just kicked off our @cecamevents.bsky.social Flagship Workshop, "Advances in PES Exploration for Complex Materials," at the @zuseinstitute.bsky.social ! Exciting talks, posters & discussions await over the next few days. Stay tuned! 🔜 Here are some shots from the preparations!

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@thdept-fhi-mpg.bsky.social

3️⃣Why does it matter?

It shows that general-purpose #AI could make materials discovery faster, cheaper, and more accessible by reducing the need for expensive screening and specialized training data.

@thdept-fhi-mpg.bsky.social

2️⃣ What is new?

#AI could systematically find 96% of low-energy Elpasolite materials - broad class of compounds (A₂BC₂D₆) sharing this specific crystal lattice - without task-specific training, outperforming previous specialized models.

@thdept-fhi-mpg.bsky.social

👋Welcome Joe, who starts as a new #Postdoc in the Heenen Group!

Joe earned is #PhD from the @exeter.ac.uk working on "Exploration of constrained systems and structure search" and went on to complete a Postdoc at @au.dk.

Looking forward to be working with you! 👋

@thdept-fhi-mpg.bsky.social

👋Welcome Pablo, who starts as a @euerasmusplus.bsky.social visiting #PhD student in the Hörmann Group. Pablo is a PhD student at Chalmers University of Technology in Sweden and in his free time he likes being in the nature, doing sport with friends, and learning new languages.

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