Theory Department - FHI der MPG
We focus on quantitative #modeling of #material properties and functions, especially in #catalysts and #energy conversion devices.
Based in Berlin Dahlem.
Website: fhi.mpg.de/th-department
- 👋Welcome @yufan-fhi.bsky.social, who joins as new #Postdoc in Christoph´s group! Yufan earned his #PhD in Materials Science from @fz-juelich.de with summa cum laude. In his free time, Yufan enjoys performing street magic🪄, dancing🕺, and playing football⚽. Looking forward to be working with you!👋
- Yesterday was #LEGOday 🧱 so here is a little throwback to last year’s #Girls’Day, when we used #LEGO as a teaching tool and had our guests build small molecules. The secret? They were not the only ones having fun…we scientists enjoyed it just as much 😄🔬
- 👏 Congrats Patricia, Alex, Christoph and Sebastian, whose paper "Kinetic restructuring of catalyst active sites: A MACE-APE study of fluxional Pdn/MgO (n=3-11) clusters" made it into @faradaydiscussions.rsc.org! 👏 🔗Link to paper: doi.org/10.1039/D5FD... 📄Paper digest 👇
- 1️⃣What is the paper about? Tiny metal catalysts made of just a few atoms don’t stay still. They constantly change shape. This paper answers to the question: how fast do these clusters rearrange themselves, and does that speed depend on their size?
- 2️⃣What is new? Using machine-learning simulations, Patricia, Alex, Christoph and Sebastian track catalyst shape-changes in real time. They show that adding or removing just one atom can change restructuring speeds by orders of magnitude.
- 3️⃣Why does it matter? These catalysts can reshape as fast as the reactions they drive. That means catalytic performance depends on dynamics, not just the “most stable” structure.
- 🌍It´s #CleanEnergyDay! Clean energy might not always steal the spotlight, but it should. A fast move to a fossil-free, sustainable energy system is key to our future. Proud to push this forward at the @fhi-mpg.bsky.social, as members of the SusMax Network (www.susmax.org) at @maxplanck.bsky.social!
- 👏Congrats to Anton, colleagues from @tum.de , and Cellforce Group GmbH, whose paper "GAP vs. MACE: efficiency evaluation in a liquid electrolyte system" is now online in Mach. Learn.: Sci. Technol. @ioppublishing.bsky.social ! 👏 🔗 Link to paper: iopscience.iop.org/article/10.1... 📄Paper Digest 👇
- 1️⃣What’s the paper about? It compares two AI models - one running on GPUs and one on CPUs - that simulate how atoms behave, tested on a difficult battery electrolyte system.
- 2️⃣What’s new? Instead of just asking which model is “fancier,” the study looks at how they actually perform in practice: speed, cost, and how well they match real experimental results.
- 3️⃣Why does it matter? GPUs are powerful but expensive and not always available. This work helps scientists choose the right tools for their hardware, making advanced simulations more accessible and efficient.
- 👏 Congratulations to our friend and collaborator Jennifer from @tum.de ! Wa are happy to have you on board as @maxplanck.de Fellow at the @fhi-mpg.bsky.social. Looking forward to be doing great science with you within the @e-conversion.bsky.social cluster! 👏
- "Together, we can better understand the properties of #energy materials." In the interview, Prof. Jennifer Rupp from @tum.de explains what she wants to achieve as a Max Planck Fellow at the #FHI. www.fhi.mpg.de/2195216/Inte... #batteries @e-conversion.bsky.social
- 👏Congratulations Elias! 👏
- 👏Congratulations Dr. Elias Diesen who has been appointed Junior Group Leader in the @thdept-fhi-mpg.bsky.social. His group, Magnetism in Electrocatalysis, will study magnetic effects in key reactions for sustainable energy. #Electrocatalysis #Magnetism #SustainableEnergy #FHI #MaxPlanckSociety
- 👋 Let´s welcome back Antonio! After joining our dept for his #ERASMUS+ exchange program back in spring, Antonio restarts as a #PhD Student in Chiara´s group and will be working on "Computational modelling of mechanochemical catalysis"! 👋
- 👏Congrats to @carbogno.bsky.social, Hannes, Elena, and our collaborators from the PC Dept, Paul Drude Institute, and Iowa University, whose study reveals a novel way to steer light at extremely small scales — opening the door to more compact and efficient nanophotonic and optoelectronic devices.
- Link to the paper: advanced.onlinelibrary.wiley.com/doi/10.1002/...
- Excited to have @tvegge.bsky.social from DTU today at the @fhi-mpg.bsky.social giving a talk on "AI-Orchestrated Computational Materials Discovery and Closed-Loop Synthesis of Nanoparticles and Electrocatalysts". Looking forward to great science and fruitful discussions!
- Reposted by Theory Department - FHI der MPG🎉 Dr. Patricia Poths has received a prestigious Liebig Fellowship (FCI) and will found an independent junior research group in the @thdept-fhi-mpg.bsky.social , focusing on realistic modeling of catalyst dynamics. #Research #Catalysis #ScienceLeadership #MaxPlanck www.fhi.mpg.de/2186619/2026...
- 👋 Welcome to Marija, new #Postdoc in Elia’s group, who will be investigating the influence of external magnetic fields on electrocatalytic processes within the @erc.europa.eu Synergy Grant #MAGNESIS. Before that, Marija earned her #PhD in the THEOS Lab at @materials-epfl.bsky.social. 👋
- 👋Welcome to Susanne, new #Postdoc in Christoph’s group, working within the @maxplanck.de Network #SusMax! Susanne earned her #PhD from @tuberlin.bsky.social with a thesis on "Range-Separated Local Hybrid Density Functionals". When she’s not working, she enjoys Brazilian Jiu-Jitsu.🥋👋
- 🥂Today we joyfully kicked off the New Year with our traditional reception, complete with drinks, tasty snacks, and the classic "Dinner for One" show. We wish everyone a fantastic and inspiring 2026 filled with great science, exciting ideas, and cool projects! ✨ #NewYearInScience #Research2026
- 👏 Congratulations for another accepted paper within Catlab project! "Operando X-ray Spectroscopy Study of Pd and Pd-Au Laterally Condensed Catalysts during Selective Acetylene Hydrogenation: The Role of Carbon" just made it into Advanced Materials! 👏
- 1️⃣ What is the paper about? The paper studies how palladium-based #catalysts work during a chemical reaction that removes unwanted acetylene from ethylene, an important step in making #plastics.
- 2️⃣ What is new? A specially designed, ultra-thin catalyst and advanced “operando” X-ray techniques to watch how the catalyst’s surface and composition change in real time under realistic reaction conditions, including the effect of adding gold to palladium.
- 3️⃣ Why does it matter? Understanding these real-time changes helps design more efficient and selective #catalysts that save #energy, reduce waste, and improve industrial production of materials like polyethylene.
- 👏Congratulations to Chiara, whose project "AtomDensityMap", in collaboration with @tugraz.bsky.social, has been awarded a @dfg.de WEAVE #grant! 👏 🎯 Their goal? Improving electron microscopy by combining simulations with advanced imaging to better detect tiny defects in crystal materials.
- Highlights from yesterday’s #IPAM graduation—what a crowd! Reuter alumni and current members spanning generations: from the earliest @fhi-mpg.bsky.social days (Mira), through the @tum.de era (Stefan, Craig), to today’s crew (Lang, Barbara). Love seeing the legacy live on! #IPAM #FHI #Alumni
- If you missed the paper from Konni, Hannes, and Aron, the results are nicely summarized in the PR below 👇 Thank you @unibayreuth.bsky.social and @imperialcollegeldn.bsky.social for the great collaborations! 🔗Original paper: advanced.onlinelibrary.wiley.com/doi/10.1002/...
- New Advanced Materials study: AI assumes perfect crystals — and might get materials wrong. With @unibayreuth.bsky.social, @thdept-fhi-mpg.bsky.social & @imperialcollegeldn.bsky.social we built a tool detecting real disorder. Result: >80% of “promising” materials may fail to behave as predicted.
- Reposted by Theory Department - FHI der MPGNew Advanced Materials study: AI assumes perfect crystals — and might get materials wrong. With @unibayreuth.bsky.social, @thdept-fhi-mpg.bsky.social & @imperialcollegeldn.bsky.social we built a tool detecting real disorder. Result: >80% of “promising” materials may fail to behave as predicted.
- 👏 Congrats to Elena, Hannes, @carbogno.bsky.social and collaborators from @fhi-mpg.bsky.social and beyond! Their paper "Spectral tuning of hyperbolic shear polaritons in monoclinic gallium oxide via isotopic substitution" made it into Adv. Mater.! 🔗 #ArXiv: arxiv.org/abs/2507.20896 📝 Digest 👇
- 1️⃣ What´s the paper about? Imagine controlling light on a scale thousands of times smaller than a human hair! 🌟 The paper explores hyperbolic shear polaritons, special waves in crystals that guide light with incredible direction and precision.
- 2️⃣ What is new? You can tune these light waves by swapping isotopes in the crystal—basically changing the type of oxygen atoms inside. This shifts the light waves into new frequencies that weren’t possible before.
- 3️⃣ Why it matters? This gives scientists a new way to control light at the nanoscale, opening doors to ultra-compact photonic devices, directional infrared sources, and advanced sensors. Tiny changes, big impact!
- Yesterday we decorated the #Xmas tree! 🎄 - Putting up lights definitely took several iterations. - Ornaments were arranged according to a “locally minimal energy configuration,” aka wherever we could reach. - Geometry somehow converged. Festive #catalysis is now activated! 🤶🎅
- Dropping our Theory Department Wrapped 2025 like it’s a new album!🔥🎧 A small snapshot of what we accomplished together this year… any guesses on how many cups of coffee it took to get there? ☕🤣 #Wrapped2025 #FHI #MPG
- 👏Congrats to Patricia K., @hannatuerk.bsky.social, Christoph S. and collabs within #SPP2080 project, whose paper "Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes" made it into #ChemElectroChem @chemistryeurope.bsky.social ! 🔜Online 👇Paper digest
- 1️⃣What is the paper about? How tiny layers of material used in high-temperature energy devices change when they heat up. Advanced microscopes and simulations reveal how these layers stay stable or start to break apart.
- 2️⃣What is new? The results show that thick films remain mostly stable, while ultra-thin films—often used as “model systems”—tend to fall apart under heat. A new, more conductive phase also appears at the interface between the materials.
- 3️⃣Why it matters? Understanding how these materials degrade or improve at high temperature helps guide the design of longer-lasting, more efficient clean-energy devices. Better stability means more reliable and sustainable technology.
- At the Theory Department, we do more than just research! Last week, we celebrated diversity with an Eastern European Dinner, where our colleagues cooked up a delicious feast! 🥟🍽️ Check out the highlights of an evening filled with good food, great company, and lots of laughs! 😄🌍 #TeamFun #Diversity
- Proud to have Hemanth organizing the Berlin PostDoc Day 2025 within the @berlinscienceweek.bsky.social! Highlights? 10 FHI participants, engaging workshops on storytelling, networking and more, plus vibrant discussions and excellent networking opportunities! #FHI #PostDocDay #BerlinScienceWeek
- 👏 Congrats to Maurits, Juan, Christoph S., and our collabs from @fhi-mpg.bsky.social and @tum.de, whose paper "Stabilizing Frustrated Phase Transitions in Selective Oxidation Reactions" just made it into Adv. Mater by @wileyonlinelibrary.bsky.social! 👏 📝 Paper Digest👇 #Catalysis #MaterialsScience
- 1️⃣ What’s the paper about? It shows that a #catalyst for turning 2-propanol into acetone works best in a fragile “in-between” state. Using advanced microscopy and spectroscopy, the study reveals how adding water helps keep the catalyst in this highly selective state.
- 2️⃣ What’s new? The authors find that the most selective state is a dynamic, reversible Co₃O₄ structure that normally collapses into a less selective phase due to mobile vacancies. Water slows these vacancies, stabilizing the optimal—but unstable—state.
- 3️⃣ Why it matters? Keeping catalysts in their best working state for longer boosts efficiency, reduces waste, and saves #energy. Showing that a simple co-reactant like water can stabilize these states could influence catalyst design across many industrial reactions.
- 👏Congrats to Maryke, Gianmarco, Frederic, Christian K., and Christoph S. whose paper "Model Driven Adaptive Design with Concentration Profiles" just made it into JCP by @aip-publishing.bsky.social!👏 🔗Link to #ChemRxiv: chemrxiv.org/engage/chemr... 📝Paper Digest👇 #Catalysis #Kinetic #AdaptiveDesign
- 1️⃣What’s the paper about? It shows a new way to understand how chemical reactions work inside #reactors. Instead of many slow experiments, it uses a reactor that gives a full “profile” of data plus smart #algorithms to build better reaction models faster.
- 2️⃣What’s new? The study combines profile reactors, which capture many reaction conditions at once, with an adaptive algorithm that chooses the most useful next experiment. This makes model building quicker, more accurate, and less dependent on trial-and-error.
- 3️⃣Why does it matter? Better reaction #models mean better, cleaner, and more efficient chemical reactors. This approach saves time, cuts costs, improves accuracy, and could help industries design greener processes and scale up new technologies more reliably.
