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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 01/10/2026

We invite you to the upcoming TACO Colloquium by Philipp Rahe! He will present "Mineral Surfaces Studied at the Atomic Scale" on Mon, Oct 5, at 5 pm CEST. The talk will take place at the Physics Department of the @univie.ac.at, and on Zoom. All the essential details: sfb-taco.at/mineral-surf...

sfb-taco.at

Mineral Surfaces Studied at the Atomic Scale - SFB TACO

The 41st TACO Colloquium given by Philipp Rahe from Osnabrück University, Germany.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 09/09/2026

We are proud to announce that TACO Co-PI Jiří Pavelec has been awarded one of the prestigious ERC Starting Grants! 👏 For more details about his RoboCat project, please follow the link to the press release of @tuwien.at: www.tuwien.at/en/tu-wien/n...

tuwien.at

A Robot Teaching Computers to Find Better Catalysts

How can we design better catalysts for industry? Jiří Pavelec plans to build an autonomous robot that will collect the necessary data – under ultra-high-vacuum conditions and with atomic-scale precisi...

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 05/09/2026

Thesis advisor Johannes Margraf gave an invited talk about "How Foundation Models for Atomistic Modelling are Changing Materials Discovery", which you can watch on the TACO YouTube channel: youtu.be/i46DEXQlnJk?...

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Johannes Margraf: How Foundation Models for Atomistic Modelling are Changing Materials Discovery

YouTube video by TACO: Taming Complexity in Materials Modeling

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gkhmadsen.bsky.social @gkhmadsen.bsky.social · 02/09/2026

I've been a fan of this work since Johannes presented it at the @taco-oxides.bsky.social retreat. doi.org/10.1002/adma...

doi.org

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 26/08/2026

The Gordon Research Conference "Interfacial Reactivity Across Timescales: Reaction Dynamics, Mechanisms & Emergent Catalytic Function" will take place in Italy from Feb 7 - 12, 2027. TACO PI Gareth Parkinson is Vice Chair of the conference. Apply now for participation: www.grc.org/chemical-rea...

grc.org

2027 Chemical Reactions and Dynamics at Surfaces Conference GRC

The 2027 Gordon Research Conference on Chemical Reactions and Dynamics at Surfaces will be held in Lucca (Barga), Lucca Italy. Apply today to reserve your spot.

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gkhmadsen.bsky.social @gkhmadsen.bsky.social · 29/07/2026

Florian's work on linear scaling and differentiable evaluation of electrostatic interactions using the multilevel summation method is out in Comp. Phys. Commun. www.sciencedirect.com/science/arti... Funded by @fwf-at.bsky.social through @taco-oxides.bsky.social and coe-mecs.at

sciencedirect.com

msmJAX: Fast and differentiable electrostatics on the GPU in Python

We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficient…

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 13/07/2026

It's Monday, and we have a new video of a TACO colloquium talk on our YouTube channel! Reinhard Maurer, full professor of Computational Materials Discovery at @univie.ac.at, presented "Ultrafast Dynamics at Surfaces with Machine Learning Surrogates". See youtu.be/GMbZ4JeIHsQ?... Enjoy!

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Reinhard Maurer: Ultrafast Dynamics at Surfaces with Machine Learning Surrogates

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 08/07/2026

Perovskites are versatile functional materials with applications in photovoltaics, solid-state electrolytes, and ferroelectrics. In his colloquium talk, Paul Erhart presented "The Interplay of Dynamics and Order in Mixed Perovskites". His talk on our YouTube channel: youtu.be/EwQE-WEz-i0 Enjoy!

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Paul Erhart: The Interplay of Dynamics and Order in Mixed Perovskites

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 29/06/2026

The TACO Colloquium talk by @yairlitman.bsky.social about "Unraveling Water’s Behavior in Anisotropic Environments" is now available as a video on our YouTube channel: youtu.be/EcNbAmr2fhI Enjoy!

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Yair Litman: Unraveling Water’s Behavior in Anisotropic Environments

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 03/05/2026

Invitation to our TACO colloquium *tomorrow* Monday, May 4: Paul Erhart (Chalmers) will present "The Interplay of Dynamics and Order in Mixed Perovskites". It takes place in HS4 of TU Freihaus, at 5 pm CEST. All essential info, including for Zoom participation, see sfb-taco.at/mixed-perovs....

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 23/04/2026

Conference recommendation: In August this year, the NC-AFM 2026 will be hosted in Innsbruck. You will experience a week of cutting-edge developments in AFM research. The abstract submission deadline is May 15. Please follow the link to the conference website: www.uibk.ac.at/en/congress/...

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 20/04/2026

Invitation to our next TACO Colloquium! On Mon, Apr 27, 5 pm CEST, @yairlitman.bsky.social will be “Unraveling Water’s Behavior in Anisotropic Environments”. You can either participate in person in HS4 in TU Freihaus or on Zoom. All essential information on our website: sfb-taco.at/waters-behav...

sfb-taco.at

Unraveling Water’s Behavior in Anisotropic Environments - SFB TACO

The 38th TACO Colloquium given by Yair Litman from Max Planck Institute for Polymer Research, Germany.

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Österreichischer Wissenschaftsfonds FWF @fwf-at.bsky.social · 09/04/2026

#SocialMedia im Alltag: Kommunikationsforscherin Kathrin Karsay und Lehrer Fabian Scheck diskutieren darüber, wie sich die Nutzung von Smartphones auf Jugendliche auswirkt. 📲 „Am Puls“-Wissenschaftstalk 🗓 21. April 2026, 18:30 Uhr 📌 Kabarett Simpl, Wien www.fwf.ac.at/entdecken/di...

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 10/04/2026

We also enjoyed a very nice talk by Qaisar Maqbool about "Upcycling E-Waste to Oxide Catalysts"!

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Christoph Dellago @chhdellago.bsky.social · 10/04/2026

Excellent talk of Bernhard Reischl about heterogeneous ice nucleation, with live demonstration outside❄️😱 @taco-oxides.bsky.social @fwf-at.bsky.social

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gkhmadsen.bsky.social @gkhmadsen.bsky.social · 19/03/2026

Nico's work on predictive phase diagrams combining active learning for MLIP backed replica-exchange nested sampling is out in NPJ Comp Mater. www.nature.com/articles/s41... Funded by @fwf-at.bsky.social through @taco-oxides.bsky.social and COE-MECS

nature.com

Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling - npj Computational Materials

npj Computational Materials - Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 17/03/2026

Invitation to our next TACO Colloquium! On Mon, Mar 23, at 5 pm CET, Taro Hitosugi from @utokyoofficial.bsky.social will present "Autonomous Experiments for Solid Materials: From Thin Films to Bulk Synthesis". Information on how to attend the talk, including remotely: sfb-taco.at/autonomous-e...

sfb-taco.at

Autonomous Experiments for Solid Materials: From Thin Films to Bulk Synthesis - SFB TACO

The 37th TACO Colloquium given by Taro Hitosugi from The University of Tokyo, Japan.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 25/02/2026

A few weeks ago, Hans-Peter Steinrück (@fau.de) gave a TACO colloquium with the title "Ionic Liquid Interfaces", a class of materials with interesting applications in catalysis. If you missed the talk or want to hear it again, you can now find the video on our YouTube channel: youtu.be/NaGBG0iclFs

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Hans-Peter Steinrück: Ionic Liquid Interfaces

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 24/02/2026

We invite you to the mini-colloquium "Light-driven Processes at Interfaces" at the OePG-CMD Joint Meeting 2026 in Graz at the end of September. The abstract submission deadline is April 15! Please find more information here: oepg-cmd-jointmeeting2026.uni-graz.at/en/cmd-mini-...

oepg-cmd-jointmeeting2026.uni-graz.at

M18 - Light-driven Processes at Interfaces - Austrian Physical Society 2026

M18 - Light-driven Processes at Interfaces

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 13/02/2026

TU Wien/@tuwien.at is launching a university-wide #AI / #ML service centre, dataTUdiscovery, led by brilliant TACO Co-PI @esther-heid.bsky.social. The initiators are now seeking 2 senior scientists/postdocs to run the centre. Applications will be accepted only through the official job portal!

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 21/01/2026

In December, Marc Koper/@unileiden.bsky.social discussed the many unsolved mysteries of the "Electric Double Layer of Platinum Electrodes" in a TACO Colloquium. The talk video is now online on our YouTube channel: youtu.be/deUhfgwaqSY?... Enjoy!

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Marc T.M. Koper: Electric Double Layer of Platinum Electrodes

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 19/01/2026

In one week, on Jan 26 (5 pm), we will hold the first TACO Colloquium of the year. Hans-Peter Steinrück/@fau.de will speak about "Ionic Liquid Interfaces". You find all essential info, incl. an abstract and credentials for remote participation, on our website: sfb-taco.at/ionic-liquid....

sfb-taco.at

Ionic Liquid Interfaces - SFB TACO

The 36th TACO Colloquium given by Hans-Peter Steinrück from the FAU Erlangen-Nürnberg, Germany.

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Österreichischer Wissenschaftsfonds FWF @fwf-at.bsky.social · 16/01/2026

Neue Ausschreibung: Bei „LUKE – Linking Ukraine to the European Research Area“ werden Forschungsprojekte unter Beteiligung der #Ukraine gefördert. Fokus: Energie, Cybersicherheit, Medizin und Gesellschaft. 👉 www.fwf.ac.at/aktuelles/de...

fwf.ac.at

Neues Förderangebot für Forschungsprojekte mit der Ukraine

Im Rahmen der neuen Ausschreibung „LUKE – Linking Ukraine to the European Research Area“ werden Forschungsprojekte unter Beteiligung der Ukraine gefördert. Ziel ist es, wissenschaftliche Ressourcen zu...

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 12/12/2025

The @fwf-at.bsky.social recently approved a new research group on photocatalysis, which has strong ties to TACO. Read the details in the news item on our website: sfb-taco.at/fwf-approves... Congratulations to Michele, Giada, and Laerte! 🥳

sfb-taco.at

FWF approves new research group on photocatalysis - SFB TACO

FWF approves new research group on photocatalysis with strong ties to TACO.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 11/12/2025

We invite you to the next TA[CO]lloquium! On Mon, Dec 15. Albert Bartok-Partay (@uni-of-warwick.bsky.social) will present "Materials Modelling Across the Scales", starting at 3 pm. See our website for further information, including credentials for remote participation: sfb-taco.at/materials-mo...

sfb-taco.at

Materials Modelling Across the Scales - SFB TACO

The 35th TACO Colloquium given by Albert Bartok-Partay from the University of Warwick, UK.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 17/11/2025

A few weeks ago, we had the joy of listening to an engaging colloquium talk by Alec Wodtke (MPI for Multidisziplinary Sciences), who was "Bridging the Gap in Heterogeneous #Catalysis". Now you can listen to his talk on our YouTube channel: youtu.be/YU_IM2FIReU?... Enjoy! @chemistry-tuw.bsky.social

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Alec Wodtke: Bridging the Pressure Gap in Heterogeneous Catalysis

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 13/11/2025

The 6th and last invited talk at our recent TACO Retreat was delivered by Johannes Margraf/@unibayreuth.bsky.social, who showed "How Foundation Models for Atomistic Modelling are Changing #Materials Discovery". Here is his talk video on our YouTube channel: youtu.be/i46DEXQlnJk?... Enjoy!

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This link will take you to a page that’s not on LinkedIn

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 11/11/2025

The next TACO Colloquium is coming up! Marc Koper/@unileiden.bsky.social will present the "Electric Double Layer of Platinum Electrodes" at 5 pm on Mon, Nov 24. You will find all essential information, including credentials for remote participation, on our TACO website: sfb-taco.at/electric-dou...

sfb-taco.at

Electric Double Layer of Platinum Electrodes - SFB TACO

The 34th TACO Colloquium given by Marc Koper from Leiden University, The Netherlands.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 10/11/2025

Alexander Ganose/@virtualatoms.bsky.social introduced the #Materials Project at the TACO Retreat, highlighting the latest work on developing automated workflows for obtaining electronic and thermal transport properties in materials discovery efforts. See his talk video here: youtu.be/BwKbpR3Qgrs

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Alexander Ganose: Electron and Thermal Transport at Database Scale

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 06/11/2025

The next video of an invited talk at the TACO Retreat went live. Benjamin Rotenberg/@sorbonne-universite.fr was "Making Sense of Electrical Noise by Simulating #Electrolyte Solutions". Here is the video of his presentation on our YouTube channel: youtu.be/tiwNetCQMYk?... Enjoy!

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Benjamin Rotenberg: Making Sense of Electrical Noise by Simulating Electrolyte Solutions

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 05/11/2025

Lorenzo Monacelli from Sapienza Università di Roma gave an invited talk at the TACO Retreat in September about "Quantum Simulations of Ions" (full title below). The video of his recorded talk in now available on our TACO YouTube channel: youtu.be/d7ki3t-wpHs?... Enjoy!

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Lorenzo Monacelli: Quantum Simulations of Ions

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 29/10/2025

Greg Kimmel (Pacific Northwest National Laboratory) delivered the second invited talk at the TACO Retreat: "The Structure and Reactivity of Water and Carboxylic Acids on Model TiO2 Catalysts". The talk video is now online on our TACO YouTube channel: youtu.be/JBG5TnrBS6w

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Greg Kimmel: The Structure and Reactivity of Water and Carboxylic Acids on Model TiO2 Catalysts

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 27/10/2025

In the days ahead, we will publish videos of the invited talks by renowned international scientists we enjoyed at our retreat in September. The first one is the talk "Towards Improved Methodology for #Photocatalysis Simulations" by Hannes Jonsson (University of Iceland): youtu.be/NNRQakayH3U Enjoy!

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Hannes Jonsson: Towards Improved Methodology for Photocatalysis Simulations

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 06/10/2025

Alec Wodtke from the Max Planck Institute for Multidisciplinary Sciences delivering his colloquium talk about "Bridging the Pressure Gap in Heterogeneous Catalysis":

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 24/09/2025

Right now, our project members enjoy a retreat at Steinschaler Dörfl, Lower Austria, and have intense scientific exchanges during talks and poster sessions. The happy faces in the workshop photo prove that the meeting is very fruitful!

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 24/09/2025

Invitation to our next TACO Colloquium on Oct 6: Alec Wodtke will be "Bridging the Pressure Gap in Heterogeneous #Catalysis" in his talk at the Faculty of Chemistry at @univie.ac.at. All details, including credentials for remote participation, are on our project website: sfb-taco.at/bridging-the...

sfb-taco.at

Bridging the Pressure Gap in Heterogeneous Catalysis - SFB TACO

The 33rd TACO Colloquium given by Alec M. Wodtke from the Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany.

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Christoph Dellago @chhdellago.bsky.social · 23/09/2025

Some scientists in the fog (and other creatures) at the retreat of @taco-oxides.bsky.social in Frankenfels, Lower Austria.

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Solids & Catalysis Group Kiel @solidstatechemcatal-kiel.fediscience.org.ap.brid.gy · 16/09/2025

🔬 Find the results of our beautiful collaboration 🤝 with the Rupprechter-Lab and the TACO team @taco-oxides.bsky.social at TU Wien in this new paper. We have provided a reference catalyst to benchmark their impressive and precise single-atom alloy #catalysis […] [Original post on fediscience.org]

Scheme in blackboard-style labelled "active site engineering" showing a nanometer scale bar, the chemical equation for the water gas shift reaction and models of catalysts.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 28/08/2025

Greetings from the Psi-k conference! Several TACO researchers, such as Ralf Wanzenböck, Eva Doloszeski, Georg Madsen, and Georg Kresse, are currently attending the Psi-k conference, the world's largest conference in electronic-structure, at EPFL in Switzerland. Have a successful meeting!

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 31/07/2025

Have you seen the newest talk video on our YouTube channel? Olga Safonova (PSI Villigen) uncovered “Active Sites in Heterogeneous Catalysts Using Operando X-ray Absorption Spectroscopy” in her colloquium talk in June. Here is the video link: youtu.be/r92M47WLbwo Enjoy!

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Olga Safonova: Uncovering Active Sites in Heterogeneous Catalysts Using Operando XAS

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 25/06/2025

Frieder Mugele from the University of Twente also gave a TACO colloquium talk. The talk title was "Atomic Force and Confocal Raman Microscopy Studies at Mineral and Photocatalytic Semiconductor Surfaces in Ambient Electrolyte". Enjoy the video on our TACO YouTube channel: youtu.be/XVvwZnZWPB0

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Frieder Mugele: Atomic Force and Confocal Raman Microscopy Studies at Mineral Surfaces

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 24/06/2025

We have new talk videos on our TACO YouTube channel! M. Veronica Ganduglia-Pirovano gave an inspiring colloquium talk entitled "Metal-CeO2 Interfaces and their Role in Methane Conversion to Fuels". The topic is also motivated by tackling man-made climate change. Enjoy! youtu.be/PwtPRMY_tEM

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M. Veronica Ganduglia-Pirovano: Metal-CeO2 Interfaces and their Role in Methane Conversion to Fuels

YouTube video by TACO: Taming Complexity in Materials Modeling

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 13/06/2025

Congratulations to TACO PhD student Alexander Imre for this big success! He was awarded the ICSOS Young Scientist Prize at last week's ECSCD/ICSOS Conference for convincing the jury with his talk entitled “ViPErLEED and Parameter-Tree-Based Tensor LEED”. 🥳👏

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 07/06/2025

Following the ECSCD/ICSOS Conference this week, our TACO project hosts a LEED-I(V) Workshop that convenes the LEED community and presents applications of the ViPErLEED package, developed by our group. Today, the participants do structure calculations in hands-on labs with the @vscluster.bsky.social.

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 05/06/2025

1/2 This week, @tuwien.at hosts the ECSCD/ICSOS* conference, where the newest developments in surface structure, crystallography, and dynamics are presented. Here, Lutz Hammer (FAU Erlangen-Nürnberg) presents "Today's Possibilities, Demands, and Limitations of LEED Structure Determination".

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Cesare Franchini @cesarefranchini.bsky.social · 29/05/2025

#LabNews New publication in @digital-discovery.rsc.org @royalsociety.org by our PhD student Jakob Baumsteiger on #ML for non-collinear spin energies. In cooperation with Todorovic @utu.fi and Rinke @tu-munich.bsky.social pubs.rsc.org/en/content/a...

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Cesare Franchini @cesarefranchini.bsky.social · 22/05/2025

Wonderful @taco-oxides.bsky.social talk given by Julia Wiktor in Vienna today. @juliawiktor.bsky.social

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TACO: Taming Complexity in Materials Modeling @taco-oxides.bsky.social · 07/05/2025

Our TACO project runs two more social media channels. Our LinkedIn page already has 483 followers - soon also you? www.linkedin.com/company/7960...

linkedin.com

LinkedIn Login, Sign in | LinkedIn

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