👋Welcome Salih Ahmed Akça to the department! Salih starts as a research assistant in the AI for Experiment Planning and Control group and will work closely with Christian and Martin for the next six months. Have a great start Salih!👋

📣Chapter two of our AI-driven efforts 🔬🤖: We are 𝘀𝘁𝗿𝗲𝗻𝗴𝘁𝗵𝗲𝗻𝗶𝗻𝗴 𝗼𝘂𝗿 𝘄𝗼𝗿𝗸 𝗼𝗻 𝗲𝘅𝗽𝗲𝗿𝗶𝗺𝗲𝗻𝘁 𝗽𝗹𝗮𝗻𝗻𝗶𝗻𝗴 𝗮𝗻𝗱 𝗰𝗼𝗻𝘁𝗿𝗼𝗹 by launching 𝗮𝗻𝗼𝘁𝗵𝗲𝗿 𝗱𝗲𝗱𝗶𝗰𝗮𝘁𝗲𝗱 𝗴𝗿𝗼𝘂𝗽 in our department. Looking forward to new ideas, collaborations, and discoveries powered by Gianmarco, Christian and their team! 🔗Link 👇 #AI4Science

AI for Experiment Planning and Control

fhi.mpg.de

👏 𝗪𝗲 𝗵𝗮𝘃𝗲 𝗮 𝗻𝗲𝘄 𝗱𝗼𝗰𝘁𝗼𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗵𝗼𝘂𝘀𝗲! 🎓 @zausibergmann.bsky.social successfully defended his doctoral thesis, "Accelerating Atomistic Simulations at Electrified Solid–Liquid Interfaces," at @humboldtuni.bsky.social! Congratulations! #PhDDefense #Electrochemistry #MachineLearning #Catalysis

👏 Congrats to our friend and colleague Bettina @lotschgroup.bsky.social at @mpifkf.bsky.social on being elected as a member of the German National Academy of Sciences Leopoldina @leopoldina.org! 👏

Max Planck Institute for Solid State Research@mpifkf.bsky.social · last mo.

Shout-outs to Prof. Dr. Bettina V. Lotsch, director of the Nanochemistry department, on being elected as a member of the German National Academy of Sciences Leopoldina! 🥳🥳🥳 Link to the full article: www.fkf.mpg.de/8992608/2026... @leopoldina.org @lotschgroup.bsky.social #Leopoldina

📚Today and tmrw, our group leaders are discussing how to build and lead successful research groups at the @fhi-mpg.bsky.social! Scientific excellence is one thing, but leading people is another skill entirely. Can you be both a great scientist and a great manager? We think so! What do you think?

Still smiling from an amazing week in beautiful Dosky, Czech Republic! 🇨🇿✨ Great science, great people, and great memories—from inspiring sessions to team-building adventures and lots of laughs. Already looking forward to the next one! ☀️ 🛶

𝗪𝗵𝗮𝘁 𝗵𝗮𝗽𝗽𝗲𝗻𝘀 𝘄𝗵𝗲𝗻 𝘆𝗼𝘂 𝘁𝗮𝗸𝗲 𝗿𝗲𝘀𝗲𝗮𝗿𝗰𝗵𝗲𝗿𝘀 𝗼𝘂𝘁 𝗼𝗳 𝘁𝗵𝗲𝗶𝗿 𝗼𝗳𝗳𝗶𝗰𝗲𝘀 𝗳𝗼𝗿 𝗳𝗶𝘃𝗲 𝗱𝗮𝘆𝘀? A lot of science + just enough fun 😄 @thdept-fhi-mpg.bsky.social group retreat in Doksy, Czech Republic: 36 talks, 35 posters, 9 speakers, plus time on the water and space for new ideas 🚣☀️

👏Congratulations to Nam, Christoph, and collaborators, whose paper "Interlayer Expansion of Bulk MoS2 via Top-Down Organic Pillaring Enables Tunable Li+ Intercalation and Controlled Solvent Co-Intercalation" is now online on Advanced Functional Materials! 🔗Paper link: 📝Paper digest 👇

Interlayer Expansion of Bulk MoS2 via Top‐Down Organic Pillaring Enables Tunable Li+ Intercalation and Controlled Solvent Co‐Intercalation

Top-down organic pillaring expands the interlayer spacing of bulk-sized MoS2 particles while preserving the bulk morphology. Operando X-ray diffraction and electrochemical dilatometry show that MoS2-...

advanced.onlinelibrary.wiley.com

👏Congrats to Hao, Vanessa, Hendrik and colleagues from the ISC dept at the @fhi-mpg.bsky.social, whose paper "Structural and Chemical Dynamics of Cu/NiO/Cu(100) Surfaces during CO2 Hydrogenation" just made it into @angewandtechemie.bsky.social. 🔜 online! 📝Digest 👇

👏 Congrats to Martin, Hannes, and collaborators from @cam.ac.uk and @mpip-mainz.mpg.de, whose paper “Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials” made it into JCTC. Soon online 🔜 🔗 Preprint @chemrxiv.org: chemrxiv.org/doi/pdf/10.2... 📝 Digest 👇

📣 Join us in Berlin Sept 14–17 for the @cecamevents.bsky.social workshop “Advances in PES Exploration for Complex Materials” @zuseinstitute.bsky.social. Talks on PES sampling, global opt, TS search, MLIPs & active learning. ❗Register: www.cecam.org/workshop-det...

On Friday, we celebrated the launch of #ASCEND, at Helmholtz-Zentrum Berlin in the presence of Federal Minister @dorobaer.bsky.social, @helmholtz.de President Martin Keller, and @maxplanck.de President @patrick-cramer.maxplanck.de. #AI #Catalysis #Research #Innovation #Science

🤖 Last Saturday at the Lange Nacht der Wissenschaften Berlin, we finally presented our immersive escape game: 𝗦𝗮𝘃𝗲 𝘁𝗵𝗲 𝗦𝗲𝗹𝗳-𝗗𝗿𝗶𝘃𝗶𝗻𝗴 𝗟𝗮𝗯𝗼𝗿𝗮𝘁𝗼𝗿𝘆. 𝗠𝗶𝘀𝘀𝗶𝗼𝗻: 𝗘𝗻𝗲𝗿𝗴𝘆 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗙𝘂𝘁𝘂𝗿𝗲 at the @fhi-mpg.bsky.social. It was fantastic to see so many people of different ages dive into the story! 🧵👇

🔉The organizing committee in our department is working nonstop to deliver a fantastic event — there’s still time to register! Don’t miss this unique mix of PES sampling, MLIPs, rare events, batteries & catalysts with leading researchers, hosted at the @zuseinstitute.bsky.social!

Fritz Haber Institute of the Max Planck Society@fhi-mpg.bsky.social · 2mo ago

📢 Computational materials scientists: Join us in Berlin @ @zuseinstitute.bsky.social, Sept 14–17, for PES-X-Mat! Organized by @thdept-fhi-mpg.bsky.social, the workshop will explore PES sampling, MLIPs, rare events, batteries & catalysts with leading researchers. Register below👇!

👏Congrats to Hendrik and collaborators, whose paper "Hexagonal Boron Nitride on Liquid and Single-Crystal Copper: Operando X-Ray and Atomistic Insights into Growth and Interfacial Structure" just got accepted on Adv. Sci!👏 🔜 online! 🔗Preprint on @chemrxiv.org: chemrxiv.org/doi/full/10.... 📝Digest 👇

🚨 ALARM IN THE SELF-DRIVING LAB!🤖 The lab has gone offline, and only you can save it! At the Long Night of the Sciences, you’ll have 60 minutes to solve puzzles, uncover what went wrong, and experience chemistry, AI, catalysis, and automation up close. 🚀 #LNDWBerlin #EscapeGame

Fritz Haber Institute of the Max Planck Society@fhi-mpg.bsky.social · 2mo ago

🎉 Nur noch 5 Tage bis zur Langen Nacht der Wissenschaften! Bei uns wartet ein ESCAPE GAME auf euch: Rettet das Self-Driving Lab! 📢 Eure Mission: Ihr seid Notfall-Forschende! In nur 60 Minuten müsst ihr das Labor wieder hochfahren! Unser gesamtes Programm findet ihr hier: www.fhi.mpg.de/lndw

🚨 ALARM IM SELF-DRIVING LAB! 🤖 Das Labor ist ausgefallen – nur ihr könnt es retten! Bei der Langen Nacht der Wissenschaften habt ihr 60 Min., um Rätsel zu lösen, Fehler zu finden und Chemie, KI, Katalyse & Automatisierung hautnah zu erleben. Seid ihr bereit? 🚀 #LNDWBerlin #EscapeGame

Fritz Haber Institute of the Max Planck Society@fhi-mpg.bsky.social · 2mo ago

🎉 Nur noch 5 Tage bis zur Langen Nacht der Wissenschaften! Bei uns wartet ein ESCAPE GAME auf euch: Rettet das Self-Driving Lab! 📢 Eure Mission: Ihr seid Notfall-Forschende! In nur 60 Minuten müsst ihr das Labor wieder hochfahren! Unser gesamtes Programm findet ihr hier: www.fhi.mpg.de/lndw

👏 Congratulations Karsten, on being named Honorary Fellow of the Chinese Chemical Society (CCS), a rare distinction, awarded to only a small number of individuals worldwide and just overall 10 Germans. 🎉 www.fhi.mpg.de/2245551/2026... #Catalysis #FHI #MaxPlanckSociety #InternationalCollaboration

Prof. Karsten Reuter is elected Honorary Fellow of the Chinese Chemical Society

fhi.mpg.de

👏 Congratulations to Artem, Yihua, Christoph, Chiara, and collaborators, whose paper "DSKO: Dancing through DFTB Parametrization" is now online on JCTC. 👏 🔗Paper link: pubs.acs.org/doi/10.1021/... Digest 👇

DSKO: Dancing through DFTB Parametrization

Density functional tight binding (DFTB) offers a computationally efficient alternative to ab initio methods, bridging the accuracy of density functional theory (DFT) and the speed of semiempirical models. The approximate nature of DFTB makes its reliability highly dependent on parameter quality. While recent advancements have significantly improved the parametrization of the so-called repulsive potential, the parametrization of the electronic part of the DFTB interaction remains relatively simplistic and underdeveloped. We present DFTB Slater–Koster Optimizer (DSKO), a novel framework that aims at producing accurate and transferable electronic parameter sets under rigorous physical constraints. Incorporating robust optimization algorithms and physics-informed loss functions, DSKO generates DFTB electronic parameters that yield electronic properties, such as density of states and band structures, closely matching DFT reference data. The versatility of DSKO facilitates the wide application of DFTB to materials science challenges, paving the way for routine high-fidelity semiempirical simulations.

pubs.acs.org

❓𝗪𝗵𝗮𝘁 𝗶𝗳 𝗰𝘂𝘁𝘁𝗶𝗻𝗴-𝗲𝗱𝗴𝗲 𝗿𝗲𝘀𝗲𝗮𝗿𝗰𝗵 𝗯𝗲𝗰𝗮𝗺𝗲 𝗮 𝗴𝗮𝗺𝗲? We built an immersive mission room around Self-Driving Labs (SDLs) 🤖. In 2050, SDLs power green hydrogen 🌱, then a system failure shuts everything down 🚨. 𝗠𝗶𝘀𝘀𝗶𝗼𝗻: 𝗿𝗲𝘀𝘁𝗮𝗿𝘁 𝘁𝗵𝗲 𝗦𝗗𝗟 𝗼𝗿 𝗶𝗻𝗱𝘂𝘀𝘁𝗿𝘆 𝗿𝗲𝘁𝘂𝗿𝗻𝘀 𝘁𝗼 𝗳𝗼𝘀𝘀𝗶𝗹 𝗳𝘂𝗲𝗹𝘀. 🔜At LNdW @ @fhi-mpg.bsky.social!

👏 Congratulations on our friend and alumnus, Reinhard Maurer, on officially receiving the Alexander von Humboldt Professorship from the @humboldt-foundation.de last week in Berlin! 👏

Humboldt-Stiftung@humboldt-foundation.de · 3mo ago

Cutting-edge research for Germany – yesterday, the Alexander von Humboldt Professorships were awarded in Berlin. 🌟 Congratulations to all the awardees!

Thrilled to explore #SwissCAT + West Hub #EPFL 🤖 with @thdept-fhi-mpg.bsky.social! Many thanks to Arun from #Bruker #Chemspeed for arranging & Stefano di Leone for the tour. Valuable insights for #AMDL & #SolBatCenter automation projects!

We had a great time last week hosting our guests from the CAMMS Center, supported by the @maxplanck.de Israel Programme! Looking forward to a long-lasting collaboration and great science ahead.

Fritz Haber Institute of the Max Planck Society@fhi-mpg.bsky.social · 3mo ago

@thdept-fhi-mpg.bsky.social & CAMMS Center launch joint symposium to boost collaboration in computational materials science. Supported by the @maxplanck.de Israel Programme, the exchange focuses on energy materials, catalysis, and joint research between Israeli & German scientists. Press Release 👇

@thdept-fhi-mpg.bsky.social & CAMMS Center launch joint symposium to boost collaboration in computational materials science. Supported by the @maxplanck.de Israel Programme, the exchange focuses on energy materials, catalysis, and joint research between Israeli & German scientists. Press Release 👇

FHI Theory Department and CAMMS Center Launch Joint Symposium to Strengthen International Collaboration

fhi.mpg.de

👏Congratulations to Alexander Gorfer on receiving an Alexander-von-Humboldt Postdoctoral Research Fellowship @humboldt-foundation.de to continue his research with Matthias Kick on realistic nanomaterials and excited-state properties in complex systems such as core-shell nanocrystals. 👏 #AvH

Four Humboldt Research Fellowships awarded to FHI scientists

In recognition of their scientific work, the Alexander von Humboldt Foundation is supporting four young researchers of the Fritz Haber Institute with a Humboldt Research Fellowship for Postdocs.

fhi.mpg.de

👋Welcome Matthias, who starts as a new #PhDstudent in the Carbogno Group @carbogno.bsky.social. Matthias will be working on "Unified Description of Band and Hopping Electronic Conduction"! 👋

👋Welcome Yuan, who is starting as a #Postdoc in the Scheurer group. Yuan will be working on “Lab Automation of Degradation Experiments in Heterogeneous Catalysis Using AI Agents for Online Experiment Control.” When not in the office, Yuan enjoys baking desserts, doing Pilates, reading, & traveling.👋

👩‍🔬All is ready for #GirlsDay! Today we’re welcoming more than 30 girls aged 10 to 16 to explore the fascinating world of #catalysis and #simulations! Looking forward to taking a step back and seeing science through younger eyes! #GirlsDay #catalysis #science

🚀 Our team was on the move, visiting #Analytica 2026 at #MesseMuenchen . 📍 A small delegation from @lotschgroup.bsky.social and @thdept-fhi-mpg.bsky.social was exploring new technologies for #labs, #analytics and #automation .🧪🔬🦾 Who else was here? #chemsky #automation

We are happy to be part of ASCEND (Accelerated Solutions for Catalysis using Emerging Nanotechnology and Digital Innovation) and announce that our website is finally online at ascend-project.berlin! 🔜 Stay tuned for more coming soon!

ASCEND | Digital Catalysis for a Sustainable Future

ASCEND combines AI, machine learning and self-driving labs to scale sustainable fuels and chemicals from green hydrogen and CO₂.

ascend-project.berlin