Invited talk at MATSUS in Valencia

23/10/2025
It was a great pleasure to give an invited talk at the Materials for Sustainable Development Conference (MATSUS Fall 25) in the sunny Valencia and to share our recent studies on Raman spectroscopy on solid-state ion conductors in a great symposium on the Theory and Modelling for Next-Generation Energy Materials organized by Prof. Shuxia Tao. 🌞

Welcome Levon and Max!

01/10/2025
We welcome our new Master students Levon Satzger and Maximilian Whitfield to the team! Both will work on the dynamics of ion conductors using machine-learning, looking forward to great discussions and results! 🌞

Welcome Ellen!

01/09/2025
We welcome our Ellen Williams from Bath University! Ellen will stay as a visiting researcher at theoICON and explore the world of exchange-correlation functionals for accurate simulations of ion conductors.

theoICON goes Bowling

11/08/2025
We had a fantastic time at our team bowling event! 🎳 Great laughs, a few strikes, and plenty of friendly competition

Atomistic Modeling Center Retreat in Raitenhaslach

23/07/2025
It was a great pleasure to join the 1st AMC Retreat organized by the recently founded Atomistic Modeling Center of TUM. A great interdisciplinary initiative with many fantastic talks 🌞
https://www.mdsi.tum.de/en/amc/aktuelles/news/volltext/article/amc-annual-retreat-2025/

Shallow surface states make halide perovskites efficient!

23/06/2025
🌞 We are excited to share our new work in ACS Energy Letters:
“Machine-Learning Force Fields Reveal Shallow Electronic States on Dynamic Halide Perovskite Surfaces”
📄 https://pubs.acs.org/doi/10.1021/acsenergylett.5c01519

ℹ️ We show how atomic dynamics at halide perovskite surfaces suppress deep trap states—thanks to insights from machine-learned force fields. This has big implications for device stability and performance of perovskites in photovoltaics.

Welcome, Sebastian and Hannah!

01/05/2025
Sebastian Riedl and Hannah Beifuß join the TheoICON team for their Bachelor Theses in Physics. We look forward to working with you and wish you all the best for your thesis project! 🌞

Molecular Dynamics workshop in Leiden

07/04/2025
Takeru and Waldemar will take part in the workshop on Molecular Dynamics for Material Science at the Lorentz Center in Leiden 🇳🇱. We are looking forward to great scientific discussions on the modeling of dynamical properties in materials. More details can be found here: https://www.lorentzcenter.nl/molecular-dynamics-for-material-science.html

Check out our new preprint on halide perovskites!

22/03/2025
Why are halide perovskites so efficient? Part of their extraordinary performance is due to the benign nature of their electronic surface states. ☀️🚀
In our preprint, we reveal the atomistic origins of the benign surface states using machine-learning force fields 🤖. Find out more in our recent preprint: https://arxiv.org/abs/2502.19772

theoICON@DPG Spring Meeting

17/03/2025
Takeru and Waldemar are joining the DPG Spring Meeting in Regensburg! We are looking forward to discussing our work on Raman spectroscopy for solid-state ion conductors :)
https://regensburg25.dpg-tagungen.de/

Welcome, Yufeng!

17/02/2025
Yufeng Xu is joining theoICON for a research internship! Yufeng is doing her Master studies in Chemistry and will work with us on the modeling of high-entropy materials. We are looking forward to having a great time&lots of fun science with you! ⚡💡🔋

Good luck to all students!

07/02/2025
Another semester has ended, where Takeru and Waldemar have contributed to the course on Computational Materials Physics. We wish all students success for the upcoming exams and some relaxing days afterwards! The next challenges are waiting for you! 🚀

Invited Talk at Winter Workshop in Brixen

30/01/2025
A great workshop in a beautiful place with great scientists! It was a joy to talk about our work on Raman spectroscopy for solid-state ion conductors at the Winter Workshop on Materials for Energy https://www.wwmebrixen.com/

Invited Talk at VirtMat Seminar

08/01/2025
First days of work in 2025, and directly a great visit at KIT. It was a pleasure to present and discuss our work on computational Raman spectroscopy in the VirtMat seminar 🧠⚡

Happy New Year

01/01/2025
The theoICON team wishes all collaborators and friends all the best for 2025! We are looking forward to great science and lots of fun! 🚀

Congratulations, Luis!

29/11/2024
Luis has successfully defended his BSc thesis on the host lattice dynamics in Na-ion conductors! Congratulations Luis and much success for your upcoming Master studies! 🚀

Congratulations, Jara!

25/10/2024
Jara has successfully completed and defended her BSc thesis! We congratulate you and wish you all the best for your next steps 🎉

Ishaanvi is joining theoICON, welcome!

14/10/2024
We welcome Ishaanvi Agrawal (IIT Bombay) as a new team member! Ishaanvi will work with us on a Bachelor research project on machine learning molecular dynamics! Happy to have you in our team 🚀 

First successful MSc thesis at theoICON :-)

02/10/2024
Görkem has successfully completed and defended his MSc thesis, many congratulations and all the best for your future! 🎉

SolTech Conference 2024 in Nuremberg

25 – 27/09/2024
Looking forward to attend this year’s SolTech conference in Nuremberg and to discuss some of our recent work on Machine Learning Molecular Dynamics of Ion Conductors and Halide Perovskites with experts in solar technologies.

Raman spectroscopy of defects – now published in JACS!

23/09/2024
We have developed a method to rapidly predict and identify ionic point defects in Raman spectra of solid-state ion conductors. Find more about it in our article published in JACS https://doi.org/10.1021/jacs.4c07812

TUM IAS Workshop on ‚Ion Migration in Energy Materials‘

16-17/09/2024
We co-organized an international and highly interdisciplinary meeting on the topic of ‚Ion Migration in Energy Materials‘ at the TUM Institute of Advanced Study.
20 experts in battery materials, catalysis, and photovoltaics gathered to discuss the challenges and perspectives regarding the future of energy materials. Check out the press release by e-conversion :)

Munich Postdoc Night

12/09/2024
It was great fun to join and connect with postdoctoral researchers all over Munich at the Munich Postdoc Night. Here, we represented the e-conversion cluster and showcased some of our recent work on Machine Learning the Dynamics of Energy Materials.

theoICON at Solid-State Ionics in London

14/07/2024
A great experience at the Solid-State Ionics conference in London! Lots of interesting discussions and presentations.
It was a pleasure to share our insights on how well machine-learning force fields capture the anharmonic nature of solid-state ion conductors. https://ssi24.scito.org/

Welcome, Luis!

01/07/2024
We welcome our new Bachelor student Luis Blank at theoICON! Luis will do his B.Sc. thesis in physics with us on machine-learning molecular dynamics simulations of doped Na-ion conductors.
Great to having you here, Luis!

21/04/2024
Happy to share the first paper of theoICON! 🎉🔋 Congratulations especially to Takeru and co-authors to this great effort!
We have investigated the accuracy of machine-learning force fields to describe the complex dynamics of ions in solid-state ion conductors. Please find our paper published in J. Mater. Chem. A!

Welcome, Jara!

08/04/2024
We welcome our new Bachelor student Jara Stucken Mosquera at theoICON! Jara will work on her B.Sc. thesis in physics with us on molecular dynamics simulations of NASICON materials.
Great to having you with us, Jara!

Quantsol Winter Workshop 2024

23/03/2024
Excellent workshop in the rural Rauris in Austria. Inspiring discussions and such a high quality of scientific presentations, looking forward to be back next year!
http://www.quantsol.org/qu2024.htm

05/03/2024
Amazing to have joined the APS March Meeting and to present our recent work on machine-learning force fields for solid-state ion conductors.

16/02/2024
It was a pleasure to join the e-Conversion Winter Retreat 2024 in Garmisch and to present some of work on modeling of energy materials!
https://www.e-conversion.de/winter-retreat-2024-in-garmisch/

02/02/2024
Invited talk at the 1st edition of the Winter Workshop on Materials for Energy in Brixen. It was a great occasion to meet old and new friends at a lovely place, with great talks and discussions!
https://www.wwme2024.com/

24/01/2024
We are excited to share the first preprint of theoICON on the accuracy of machine-learning force fields to predict ion migration in anharmonic solid-state ion conductors: https://arxiv.org/abs/2401.11244

17/11/2023
We welcome Cemil Görkem Tamer at theoICON! Görkem is doing his Master studies in Electrical Engineering at the TUM and joins us for his M.Sc. thesis. He will work on modeling of polarons in solid-state ion conductors.
All the best, Görkem!

15/10/2023
We will present our first results on the lattice dynamics of ion conductors at e-conversion in Tutzing. Looking forward to see you there!

15/09/2023
We welcome Namita Krishnan, the first M.Sc. student at theoICON! Namita is doing her Master studies in Physics at the TUM and joined us for her M.Sc. thesis. She will work on the modeling of doping in solid-state ion conductors.
All the best, Namita!

15/09/2023
We welcome Takeru Miyagawa, the first PhD student of theoICON! Takeru did his Master studies at Chuo University in Tokyo and joined us for his Ph.D. thesis. He will work on the theory of superionic conductors and the use of Machine-learned force fields.
All the best, Takeru!

15/09/2023
Welcome to theoICON! We are ready to start our journey through solid-state ion conductors. We are looking forward to great science, curiosities, and fruitful collaborations!