Our @fhi-mpg.bsky.social poster session takes place this week and today our department was up! A tradition we’ve come to cherish, a great opportunity to bring our community together, share our latest work, exchange ideas and have some good scientific conversations, all over coffee and cake! ☕🍰

👏 Congrats to Lang, Elias, Nico, and Karsten, whose paper “Noncovalent Metal–Water Polarization Governs Helmholtz Capacitance” is now online in Journal of the American Chemical Society @jacs.acspublications.org ! 🔗 Paper link: doi.org/10.1021/jacs... 📝 Digest 👇 1/4

Noncovalent Metal–Water Polarization Governs Helmholtz Capacitance

Abstract. Electrified metal–water interfaces govern charge storage and electrochemical reactivity, yet the microscopic origin of their metal-dependent Helm

doi.org

👏Congrats to Hemanth, Hendrik, and Vanessa, whose paper "The effect of electrocatalyst roughness and morphology on selectivity due to mass transport" is now online on J. Chem. Phys. @aip-publishing.bsky.social! 🔗Paper Link: pubs.aip.org/aip/jcp/arti... 📝Digest 👇

The effect of electrocatalyst roughness and morphology on selectivity due to mass transport

Mass transport can significantly affect electrocatalytic selectivity as surface-bound reaction intermediates are exchanged between the electrode and bulk electr

pubs.aip.org

What if advancing catalysis means stepping outside our 𝗰𝗿𝘆𝘀𝘁𝗮𝗹𝗹𝗶𝗻𝗲 𝗰𝗼𝗺𝗳𝗼𝗿𝘁 𝘇𝗼𝗻𝗲? Check out Karsten´s new viewpoint in ACS Catalysis @acslaw.bsky.social: “Embrace the mess: Theory for disordered surfaces of working catalysts.” 🧵 🔗: pubs.acs.org/accacs/artic...

Embrace the Mess: Theory for Disordered Surfaces of Working Catalysts

We live in the operando age. We have adopted the dynamic view of heterogeneous catalysis and have realized that the surfaces of working (thermal and electr

pubs.acs.org

On Tuesday, Nam rocked his thesis defense at @humboldtuni.bsky.social! 🎉 His thesis, “Realistic Surface and Interface of Mo-V Mixed Oxide M1 Catalysts for Oxidative Dehydrogenation of Light Alkanes,” was carried out in the Scheurer group. Congratulations, Nam! 🎓 #PhDDefense

🚨Check out the new publication from our group on npj Computational Materials @nature.com. 𝗔𝗜 𝗼𝗽𝗲𝗻𝘀 𝗻𝗲𝘄 𝗽𝗼𝘀𝘀𝗶𝗯𝗶𝗹𝗶𝘁𝗶𝗲𝘀 𝗳𝗼𝗿 𝗺𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗱𝗶𝘀𝗰𝗼𝘃𝗲𝗿𝘆! #AIforScience #MaterialsScience

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

🧪 𝗖𝗮𝗻 𝗴𝗲𝗻𝗲𝗿𝗮𝗹-𝗽𝘂𝗿𝗽𝗼𝘀𝗲 𝗔𝗜 𝗮𝗰𝗰𝗲𝗹𝗲𝗿𝗮𝘁𝗲 𝗺𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗱𝗶𝘀𝗰𝗼𝘃𝗲𝗿𝘆? Researchers from our @thdept-fhi-mpg.bsky.social found that large language models can outperform specialised AI models in identifying low-energy materials — without additional task-specific training. #AIforScience #MaterialsScience

👏 𝗪𝗲 𝗵𝗮𝘃𝗲 𝗮 𝗻𝗲𝘄 𝗱𝗼𝗰𝘁𝗼𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗵𝗼𝘂𝘀𝗲! Last Friday, Tobias rocked his thesis defense at @freieuniversitaet.bsky.social! 🎉 His thesis, “On-the-Fly Multilevel Sparse Grids for Multiscale Models of Heterogeneous Catalysis,” was carried out in the Matera group. Congratulations, Tobias! 🎓 #PhDDefense

👋Last week we welcomed Simon, who started in Hendrik´s group as a new #PhDstudent, working on "Prediction of Electrocatalyst Stability via Extensive Sampling". Simon studied #physic at @lmu.de and his free time he likes to read 📖 and go for a run 🏃! Looking forward to be working with you Simon!👋

👋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! 👋

👏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! 👏

👏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: 👇

Vanessa Bukas recognized at Mülheim Institutes

Ernst Haage Prize, Vanessa Bukas, heterogeneous thermal processes, chemical catalysis research, early-career scientists, thermal chemical processes, scientific awards 2026

kofo.mpg.de

🚨 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!

👏 Congrats to Hedda, Max, Konni, and Chris, whose paper "General-purpose LLMs as Constrained Crystal Composition Generators" just made it into npj comp. mat. @nature.com! 🔗Preprint on @arxiv.bsky.social: arxiv.org/abs/2605.31495 📝Paper digest 👇

General-purpose LLMs as Constrained Crystal Composition Generators

The targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific generative artificial inte...

arxiv.org

👋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! 👋

👋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.

👋Welcome Wenbo, who starts as a new #Postdoc in the Panosetti Group within the @dfg.de funded "AtomDensityMap: Simulation-Driven Ptychography for Atomic-Scale Defect Characterization" project! Wenbo earned his PhD from @unibremen.bsky.social & in his free time he enjoys hiking and climbing! 👋

👋Welcome Ronald, who starts as a new #Postdoc in the Diesen Group, within the @erc.europa.eu funded #MAGNESIS project! Roland earned his PhD in Materials Science and Engineering from @ucberkeleyofficial.bsky.social & in his free time he enjoys playing football, hiking, and discovering good food. 👋

👏 𝗪𝗲 𝗵𝗮𝘃𝗲 𝗮 𝗻𝗲𝘄 𝗱𝗼𝗰𝘁𝗼𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗵𝗼𝘂𝘀𝗲! Yesterday, Konni rocked his thesis defense at the @humboldtuni.bsky.social. His work “Towards Disorder-Aware Materials Discovery,” in the group of @jtmargraf.bsky.social, earned him a summa cum laude! #PhDDefense #MachineLearning

👏 Congratulations to Maurits, Annika, Sebastian, Christoph, and all collaborators whose work “A Modular Plug-and-Play Reaction Platform for Operando SEM Investigations under Fixed-Bed Conditions” was accepted in Catal. Sci. Technol. @rsc.org! 📝 Paper digest 👇

👏Congrats to Hyunwook, Emanuel, Vanessa, Hannes, Hendrik, and collaborators from @basfde.bsky.social, whose paper “From Global Optimization to Transition State Search: An Automated Workflow for Surface Reaction Barriers” is now accepted in npj Comp. Mat. @nature.com! 🔗 Preprint & 📝 Paper digest 👇

👏 Congrats to Nir, Artem, and Chiara, whose paper “Determination of Density Functional Tight Binding Models for Cerium-Containing Materials” is now published in the Journal of Chemical Theory and Computation @pubs.acs.org ! 🎉 🔗 Paper: doi.org/10.1021/acs.... 📝 Paper digest 👇

Determination of Density Functional Tight Binding Models for Cerium-Containing Materials

Abstract. We have developed Density Functional Tight Binding models for cerium and cerium oxide with generalized gradient approximation and hybrid function

doi.org

👏 Congrats to Federico, Christoph, and collabs from NYU, whose paper “Multimodal Dynamics in Ionic Liquids Revealed by Molecular-Dynamics-Guided Multinuclear NMR Relaxation Analysis” is now published in J. Phys. Chem. Lett. @pubs.acs.org! 🎉 🔗 Paper: pubs.acs.org/jpclcd/artic... 📝 Paper digest 👇

Multimodal Dynamics in Ionic Liquids Revealed by Molecular-Dynamics-Guided Multinuclear NMR Relaxation Analysis

Abstract. Ionic liquids are complex liquids characterized by high viscosity and high polarity. Their dynamics are of interest due to their use in many fiel

pubs.acs.org

👏 Congratulations to David, Konstantin, and @jtmargraf.bsky.social, whose paper “Benchmarking Local Geometry Optimization Algorithms for Computational Materials Discovery” is now published in The Journal of Chemical Physics! 🎉 🔗 Paper: doi.org/10.1063/5.03... 📝 Paper digest 👇

Benchmarking local geometry optimization algorithms for computational materials discovery

Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical materi

doi.org

👏 Congratulations to Juan Manuel, Felix, Charles, Hendrik, Karsten, Christoph, whose paper “EZGA: An evolutionary structure exploration framework” is now published in Computer Physics Communications! 🎉 🔗 Paper: www.sciencedirect.com/science/arti... 📝 Paper digest 👇

EZGA: An evolutionary structure exploration framework

Evolutionary algorithms provide a powerful route to exploring the structural complexity of molecules and materials, enabling efficient exploration of …

sciencedirect.com

👏 𝗪𝗲 𝗵𝗮𝘃𝗲 𝗮 𝗻𝗲𝘄 𝗱𝗼𝗰𝘁𝗼𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗵𝗼𝘂𝘀𝗲! @mvondrak.bsky.social successfully defended his doctoral thesis, "Machine Learning Electrostatic Interactions in Materials" at @humboldtuni.bsky.social with flying colors! Congratulations! #PhDDefense #MachineLearning

👋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 · 4mo ago

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?