TACO: Taming Complexity in Materials Modeling
@taco-oxides.bsky.social
TACO is a collaborative research project in surface science and materials modeling, conducted at @tuwien.at and @univie.ac.at. See http://sfb-taco.at for info.
Pinned
Alec Wodtke: Bridging the Pressure Gap in Heterogeneous Catalysis
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
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
youtu.be/YU_IM2FIReU?...
Enjoy! @chemistry-tuw.bsky.social
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
youtu.be/YU_IM2FIReU?...
Enjoy! @chemistry-tuw.bsky.social
Alec Wodtke: Bridging the Pressure Gap in Heterogeneous Catalysis
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
November 17, 2025 at 1:00 PM
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
youtu.be/YU_IM2FIReU?...
Enjoy! @chemistry-tuw.bsky.social
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!
Enjoy!
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November 13, 2025 at 1:13 PM
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!
Enjoy!
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...
Electric Double Layer of Platinum Electrodes - SFB TACO
The 34th TACO Colloquium given by Marc Koper from Leiden University, The Netherlands.
sfb-taco.at
November 11, 2025 at 1:44 PM
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...
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
youtu.be/BwKbpR3Qgrs
Alexander Ganose: Electron and Thermal Transport at Database Scale
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
November 10, 2025 at 8:46 AM
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
youtu.be/BwKbpR3Qgrs
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!
youtu.be/tiwNetCQMYk?...
Enjoy!
Benjamin Rotenberg: Making Sense of Electrical Noise by Simulating Electrolyte Solutions
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
November 6, 2025 at 12:58 PM
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!
youtu.be/tiwNetCQMYk?...
Enjoy!
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!
youtu.be/d7ki3t-wpHs?...
Enjoy!
Lorenzo Monacelli: Quantum Simulations of Ions
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
November 5, 2025 at 11:30 AM
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!
youtu.be/d7ki3t-wpHs?...
Enjoy!
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
youtu.be/JBG5TnrBS6w
Greg Kimmel: The Structure and Reactivity of Water and Carboxylic Acids on Model TiO2 Catalysts
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
October 29, 2025 at 8:49 AM
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
youtu.be/JBG5TnrBS6w
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!
Hannes Jonsson: Towards Improved Methodology for Photocatalysis Simulations
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
October 27, 2025 at 10:37 AM
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!
Alec Wodtke from the Max Planck Institute for Multidisciplinary Sciences delivering his colloquium talk about "Bridging the Pressure Gap in Heterogeneous Catalysis":
October 6, 2025 at 3:39 PM
Alec Wodtke from the Max Planck Institute for Multidisciplinary Sciences delivering his colloquium talk about "Bridging the Pressure Gap in Heterogeneous Catalysis":
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!
September 24, 2025 at 8:29 AM
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!
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...
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.
sfb-taco.at
September 24, 2025 at 8:12 AM
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...
Reposted by TACO: Taming Complexity in Materials Modeling
Some scientists in the fog (and other creatures) at the retreat of @taco-oxides.bsky.social in Frankenfels, Lower Austria.
September 23, 2025 at 3:43 PM
Some scientists in the fog (and other creatures) at the retreat of @taco-oxides.bsky.social in Frankenfels, Lower Austria.
Reposted by TACO: Taming Complexity in Materials Modeling
🔬 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]
[Original post on fediscience.org]
September 16, 2025 at 5:11 PM
🔬 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]
[Original post on fediscience.org]
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!
August 28, 2025 at 12:36 PM
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!
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!
Olga Safonova: Uncovering Active Sites in Heterogeneous Catalysts Using Operando XAS
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
July 31, 2025 at 12:56 PM
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!
Reposted by TACO: Taming Complexity in Materials Modeling
Inspiring week in Zaragoza @Zcam workshop
zcam.bifi.es/2025/02/08/i...
@unizar.es
@taco-oxides.bsky.social
zcam.bifi.es/2025/02/08/i...
@unizar.es
@taco-oxides.bsky.social
107th Workshop IUVSTA-ZCAM-UNIZAR Oxides for Energy Applications: Bridging Experiment and Theory to Understand Functionality – ZCAM
zcam.bifi.es
July 3, 2025 at 8:07 AM
Inspiring week in Zaragoza @Zcam workshop
zcam.bifi.es/2025/02/08/i...
@unizar.es
@taco-oxides.bsky.social
zcam.bifi.es/2025/02/08/i...
@unizar.es
@taco-oxides.bsky.social
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
Frieder Mugele: Atomic Force and Confocal Raman Microscopy Studies at Mineral Surfaces
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
June 25, 2025 at 11:37 AM
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
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
youtu.be/PwtPRMY_tEM
M. Veronica Ganduglia-Pirovano: Metal-CeO2 Interfaces and their Role in Methane Conversion to Fuels
YouTube video by TACO: Taming Complexity in Materials Modeling
youtu.be
June 24, 2025 at 7:04 AM
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
youtu.be/PwtPRMY_tEM
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”. 🥳👏
June 13, 2025 at 2:37 PM
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”. 🥳👏
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.
June 7, 2025 at 1:24 PM
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.
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".
June 5, 2025 at 12:24 PM
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".
Reposted by TACO: Taming Complexity in Materials Modeling
#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...
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...
May 29, 2025 at 8:20 AM
#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...
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...
Reposted by TACO: Taming Complexity in Materials Modeling
#LabNews
Our paper introducing #LEOPOLD (LEarning Of POlaron Dynamics), a software based on message-passing neural networks, has been published in Physical Review Letters.
@apsphysics.bsky.social
@univie.ac.at
@univie-physik.bsky.social
@taco-oxides.bsky.social
journals.aps.org/prl/abstract...
Our paper introducing #LEOPOLD (LEarning Of POlaron Dynamics), a software based on message-passing neural networks, has been published in Physical Review Letters.
@apsphysics.bsky.social
@univie.ac.at
@univie-physik.bsky.social
@taco-oxides.bsky.social
journals.aps.org/prl/abstract...
Machine Learning Small Polaron Dynamics
Polarons are crucial for charge transport in semiconductors, significantly impacting material properties and device performance. The dynamics of small polarons can be investigated using first-principl...
journals.aps.org
May 28, 2025 at 1:33 PM
#LabNews
Our paper introducing #LEOPOLD (LEarning Of POlaron Dynamics), a software based on message-passing neural networks, has been published in Physical Review Letters.
@apsphysics.bsky.social
@univie.ac.at
@univie-physik.bsky.social
@taco-oxides.bsky.social
journals.aps.org/prl/abstract...
Our paper introducing #LEOPOLD (LEarning Of POlaron Dynamics), a software based on message-passing neural networks, has been published in Physical Review Letters.
@apsphysics.bsky.social
@univie.ac.at
@univie-physik.bsky.social
@taco-oxides.bsky.social
journals.aps.org/prl/abstract...
Reposted by TACO: Taming Complexity in Materials Modeling
Wonderful @taco-oxides.bsky.social talk given by Julia Wiktor in Vienna today.
@juliawiktor.bsky.social
@juliawiktor.bsky.social
May 22, 2025 at 3:30 PM
Wonderful @taco-oxides.bsky.social talk given by Julia Wiktor in Vienna today.
@juliawiktor.bsky.social
@juliawiktor.bsky.social
Our TACO project runs two more social media channels. Our LinkedIn page already has 483 followers - soon also you?
www.linkedin.com/company/7960...
www.linkedin.com/company/7960...
LinkedIn Login, Sign in | LinkedIn
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www.linkedin.com
May 7, 2025 at 7:39 AM
Our TACO project runs two more social media channels. Our LinkedIn page already has 483 followers - soon also you?
www.linkedin.com/company/7960...
www.linkedin.com/company/7960...