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thdept-fhi-mpg.bsky.social
Theory Department - FHI der MPG
@thdept-fhi-mpg.bsky.social
96 followers 160 following 170 posts
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
Posts Replies Media Videos
thdept-fhi-mpg.bsky.social
👏 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
November 18, 2025 at 10:17 AM
thdept-fhi-mpg.bsky.social
👏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
Model Driven Adaptive Design with Concentration Profiles
Effective kinetic models of heterogeneous catalytic processes are an indispensable tool for reactor design, optimization and control. Under the assumption of using functional forms like power laws, mo...
chemrxiv.org
November 17, 2025 at 10:41 AM
thdept-fhi-mpg.bsky.social
👏 Congrats to Ange, Simone, and Christoph, whose paper "Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy" has been selected as @jmaterchem.rsc.org HOT🔥 article! 👏

pubs.rsc.org/en/journals/...
November 14, 2025 at 9:22 AM
thdept-fhi-mpg.bsky.social
From inspiring talks to vibrant poster sessions — the Scientific Advisory Board meeting is coming an end…
and what better way to wrap it up than with a toast among colleagues?
Cheers to great discussions and even greater colleagues! 🥂✨
November 13, 2025 at 6:37 PM
thdept-fhi-mpg.bsky.social
It’s Scientific Advisory Board Review Week! A process held every 3 years to evaluate research activities at the @fhi-mpg.bsky.social.
💫 Highlights of today for our department? Christoph’s talk on “Digital catalysis”, followed by an engaging #poster session!

#Research #Science #FHI
November 12, 2025 at 5:26 PM
Reposted by Theory Department - FHI der MPG
maxplanck.de
Congratulations! In the current call of the European Research Council, Max Planck researchers have secured five Synergy Grants. Together with the University of Cambridge, we are among the top three most successful #research institutions in #Europe ! 🙌 www.mpg.de/25684336/erc... @erc.europa.eu
Strong as a team
Five Max Planck researchers secure prestigious ERC Synergy Grants in 2025, enhancing collaborative research in Europe.
www.mpg.de
November 6, 2025 at 1:28 PM
Reposted by Theory Department - FHI der MPG
iciq.org
#ICIQNews

⚡Prof. Galán-Mascarós (ICIQ), Prof. Reuter ( @fhi-mpg.bsky.social ), Prof. Lauritsen (Aarhus University) and Prof. Écija ( @imdeanano.bsky.social ) in the ERC Synergy Grant #MAGNESIS, exploring the emerging field of #magnetoelectrocatalysis

Read more iciq.org/new/a-new-er...

#ERCSyG
November 6, 2025 at 11:26 AM
Reposted by Theory Department - FHI der MPG
imdeanano.bsky.social
🚀 ¡Nueva subvención #ERCSyG para IMDEA Nanociencia!

#MAGNESIS explorará el campo emergente de la magnetoelectrocatalisis ⚡🧲
nanociencia.imdea.org/es/imdea-nan...

🇪🇸 Galán-Mascarós @ICIQ.org
🇩🇪 K. Reuter @fhi-mpg.bsky.social
🇩🇰 J.V. Lauritsen @au.dk
🇪🇸 D. Écija @imdeanano.bsky.social
November 6, 2025 at 11:59 AM
thdept-fhi-mpg.bsky.social
🌍⚡ Can magnets help build a cleaner energy future?

Over the moon to announce that this is the question our @erc.europa.eu Synergy Grant-funded project MAGNESIS will be tackling! ⚡🧲

Press Release: www.fhi.mpg.de/2157238/2025...

Project digest below 👇

#ERC #MAGNESIS #GreenEnergy #Science
Magnets for a Cleaner Future: ERC Synergy Grant Funds MAGNESIS to Unlock Magnetically Enhanced Catalysis
www.fhi.mpg.de
November 6, 2025 at 11:31 AM
thdept-fhi-mpg.bsky.social
👏 Congrats to Felix, @zausibergmann.bsky.social, and Hendrik, whose paper "Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation at Cu(111)" is NOW ONLINE on Advanced Science! 👏

🔗Link to Paper: advanced.onlinelibrary.wiley.com/doi/10.1002/...

#compchem #machinelearning
Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111)
By combining replica exchange molecular dynamics with fast and efficient machine-learned interatomic potentials, this computational study predicts the complex surface reconstructions accompanying the...
advanced.onlinelibrary.wiley.com
October 31, 2025 at 10:29 AM
thdept-fhi-mpg.bsky.social
👏 Congrats to Konni, Hannes, and our collab Aron from
@imperialcollegeldn.bsky.social, whose paper "Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery" is NOW ONLINE on Adv. Mater.! 👏

🔗Link to Paper: doi.org/10.1002/adma...
Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery
Machine learning based computational materials discovery workflows have recently proposed thousands of potentially stable crystalline materials. However, the experimental realization of these predict...
doi.org
October 28, 2025 at 8:15 AM
thdept-fhi-mpg.bsky.social
Yesterday’s poster session was an absolute blast! We had great discussions, received tons of positive feedback, and even enjoyed some delicious cake and coffee. ☕🍰
Check out the highlights below!👇
October 23, 2025 at 7:11 AM
thdept-fhi-mpg.bsky.social
💫 Excitement is in the air and we can already smell the good science brewing! Everything is set for today’s theory poster session at the @fhi-mpg.bsky.social. Looking forward to inspiring science and great discussions! 💫

In the meantime, here’s a glimpse of last year’s highlights!
October 22, 2025 at 6:43 AM
Reposted by Theory Department - FHI der MPG
vossj.bsky.social
Exciting SLAC Photon Science Seminar this week! Prof. Karsten Reuter, Director at @thdept-fhi-mpg.bsky.social, delivered the illuminating lecture 'Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning' on ML advances in catalyst dynamics sampling and optimization.
October 18, 2025 at 11:40 PM
thdept-fhi-mpg.bsky.social
👋Today we welcome Antonia Gerstenberg, who starts as a #PhD Student in Nico´s group, working on electrochemical studies with bias-aware machine learnt interatomic potentials. Antonia got her #MSc in Applied Chemistry from DTU and her hobbies are: cooking 🍝 , art and music🎼 ! 👋
October 15, 2025 at 8:01 AM
Reposted by Theory Department - FHI der MPG
maxplanck.de
Happy #AdaLovelaceDay! 🤗A day to celebrate #WomenInSTEM 🎉, named after ‘poetical scientist’ #AdaLovelace, who in the 1840s (!) envisioned machines that could compose music, draw & calculate, & who wrote what’s considered the first algorithm for a computer: 100 years before they existed!💻
Watercolour portrait of Ada Lovelace from 1840 in Victorian dress, digitally altered to hold a laptop, in the background a cascading binary code stream. Credit: Designergold for MPG
October 14, 2025 at 3:43 PM
thdept-fhi-mpg.bsky.social
👏 Congrats to Konni, Hannes, and our collab Aron from @imperialcollegeldn.bsky.social, whose paper "Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery" just made into Adv. Mater.!

🔗Link to preprint: chemrxiv.org/engage/chemr...
📝Paper digest 👇
Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery
Recent computational materials discovery efforts have led to an enormous number of predictions of previously unknown, potentially stable inorganic, crystalline compounds. In particular, both…
chemrxiv.org
October 14, 2025 at 8:01 AM
thdept-fhi-mpg.bsky.social
👋Today we welcome Lucas Hildebrandt, who starts as a #MSc Student in Vanessa´s group, investigating the role of temperature and pressure in electrocatalysis. Lucas studies #Chem at the Leibniz University Hannover and in his free time he likes playing table tennis 🏓 and ultimate frisbee 🥏. 👋
October 13, 2025 at 8:02 AM
thdept-fhi-mpg.bsky.social
👋Today we welcome Sebastian Rejman, starting as a #Postdoc in Christoph´s group working on Automation for Experimental #Catalysis Research. Sebastian did his #PhD at @utrechtuniversity.bsky.social and will defend his thesis 🔜!
When not at work, he enjoys powerlifting🏋️& playing guitar🎸!
October 1, 2025 at 12:20 PM
thdept-fhi-mpg.bsky.social
👏 Hands up for @zausibergmann.bsky.social, Nico and collaborators from the THEOS lab at @materials-epfl.bsky.social, whose paper is NOW OUT on @physrevlett.bsky.social by @apsphysics.bsky.social!

📝Paper Digest: bsky.app/profile/thde...
🔗Paper Link: journals.aps.org/prl/abstract...
October 1, 2025 at 11:02 AM
thdept-fhi-mpg.bsky.social
👋Today we welcome Alexander von Rueden, who starts as a new #Postdoc in Vanessa´s group, working on "Atomic modeling of electrocatalysts". Alex obtained his #PhD in #ChemE from the University of Wisconsin-Madison and did research at PNNL too.
When not at work, he enjoys playing jazz piano🎹! 👋
October 1, 2025 at 8:02 AM
thdept-fhi-mpg.bsky.social
👏 Congrats to Felix, @zausibergmann.bsky.social, and Hendrik, whose paper "Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation at Cu(111)" made it into Advanced Science!

🔗Link to preprint on #chemrxiv: chemrxiv.org/engage/chemr...
📝Paper digest 👇

#compchem #machinelearning
Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation at Cu(111)
Oxidizing transition metal surfaces are generally characterized by an increasing heterogeneity at simultaneous lowering of crystalline order. This complexity eludes present-day first-principles…
chemrxiv.org
September 29, 2025 at 1:20 PM
thdept-fhi-mpg.bsky.social
👏 Congrats to Robert and Hannes, whose paper "Machine learning driven design of spiropyran photoswitches" is now online on Digital Discovery by @rsc.org!

🔗 Link to paper: pubs.rsc.org/en/content/a...
📝 Paper digest 👇
Machine learning driven design of spiropyran photoswitches
This study presents the development and application of a generative machine learning model for the design of novel spiropyran photoswitches with enhanced switching speed and absorption bands with…
pubs.rsc.org
September 25, 2025 at 6:49 AM
thdept-fhi-mpg.bsky.social
👏Congrats to Ange, Simone and Christoph, whose paper "Performance Metrics for Tensorial Learning: Prediction of Li4Ti5O12 Nuclear Magnetic Resonance Observables at Experimental Accuracy" made it into the J Mater Chem A by @rsc.org!
Preprint on #chemrxiv: doi.org/10.26434/che...
Paper digest 👇
Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy
Machine learning (ML) surrogate modeling is a powerful approach to reduce the computational cost of first-principles calculations. While well established for the prediction of scalar observables like ...
doi.org
September 24, 2025 at 7:02 AM
thdept-fhi-mpg.bsky.social
💫 Massive news to start your week – don’t miss this! 💫

The paper from @mvondrak.bsky.social and Hannes just got published on npj computational materials by @nature.com.

📝Paper Digest: bsky.app/profile/thde...
🔗Paper Link: www.nature.com/articles/s41...
Pushing charge equilibration-based machine learning potentials to their limits - npj Computational Materials
npj Computational Materials - Pushing charge equilibration-based machine learning potentials to their limits
www.nature.com
September 22, 2025 at 8:35 AM