Janine George

Today, we had the first paper with me as a sole corresponding author accepted after more than a year gap.

I was part of really awesome collaborations last year but that's not fully the same.

The next two weeks are again a new version of:
How am I going to do all the things I promised to do? 👀

Plus the fact that there is this other war now.

As it is Sunday, I will try to ignore at least the first part.

ah! I looked at those dimers too once!

We already have quite strong lectures on DFT and beyond DFT methods. Thus, I am directly teaching materials informatics in Jena.

Today, I had a lecture for the Jena section of thw young physical society there (jDPG) and their meeting with Polish students!

Or the name that I am inventing for whatever I am currently doing 😅

(I did, I hope they did as well 💀)

Me to students: I think materials informatics is the most exciting field ever!

Students: uhm.

Me: YES!

Me to students: I had a lot of fun!

Actually, same for me. But I also did not want to go to the second nearest one. (she likely also not, as she is in Jena now 😅)

She also did not want to study at the University closest to her home, just like me. 😅 I guess some things never change.

Interestingly, travelling to Jena really feels like being much closer to where I grew up (it is indeed closer,. however, still 140 km)

Just overheard a student asking her parents which train station she should come to. I am pretty sure her parents live within 10 km from where I grew up

Job advertisement of the University of Bayreuth  - Chair of Physical Chemistry V: Theory and Machine Learning Fixed-Term Research Associate (m/f/d, E13 TV-L, 67%) in the field of Machine Learning for Materials Chemistry

📢 We're hiring a PhD student in ML for Materials Chemistry at Uni Bayreuth! Apply if you're into atomistic simulations and the intersections between physics, chemistry and ML.

We offer a great environment in one of the nicest towns in Germany. Apply here: bit.ly/4aPBgE9.

#compchem #chemsky

A recording of @vlderinger.bsky.social's excellent talk now available on the Chalmers AI4Science Seminar YouTube Channel, check it out! 🎬
www.youtube.com/watch?v=MWei...

Thank you very much indeed @rociomer.bsky.social and @smnlssn.bsky.social for the opportunity to visit Chalmers, and to speak in this series! #compchem

Next bus strike. Luckily, that is the day i need the Sbahn again...

Avogadro Stories (for 2.0 Release) As we finish up the 2.0 (final!) release, I’d like to feature some stories (and citations) about how Avogadro has shaped research and teaching. So if Avogadro has helped your research, please let me ...

Has @avogadro.cc helped your research? Teaching?

As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations).

#compchem #opensource #openscience ⚗️

Let me know:
discuss.avogadro.cc/t/avogadro-s...

Will do beginning of May 😃

She was indeed wrong by 10÷. And, I am 1m73ish 😅

I actually found it a pleasent interaction, tbh. 😅

Still my fav interaction in the last weeks:

the 80+ year old woman at the bus stop that wanted to guess how old I am. She guessed 40.

I then told her that someone recently told me I wouldn't even look 30. She then told me that people sometimes try to be nice. 😅

Berlin directness is next level

Hello bluesky, I'm a theoretical chemist at University of Bayreuth. My group works on atomistic modeling of energy materials with electronic structure methods and ML. I'm hoping to connect to other #compchem and #materials folks!

I somehow forgot my thyroid medication once this week and I am still affected. Brain only half-working and being cold non-stop. 🙃

Yes!

🦞, 🦞🐍.

A critical assessment of bonding descriptors for predicting materials properties Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predic...

In a new preprint, we systematically demonstrate that quantum‑chemical bonding descriptors improve machine‑learning models and yield more accurate, interpretable predictions of bonding‑related material properties, including thermal conductivity.
arxiv.org/abs/2602.12109

#compchem

An image of an Apple Pencil with “B3LYP/6-31G” engraved

#CompChem for life

B3LYP on top of Pymatgen PRs 👀.

I am fine with the reviews. They were constructive. Annoying for me but constructive.

Ohne Vision von oben gibt es keine Vision.

Ich glaube nicht an die Emergenz einer Vision.

Yes

I use the following reasoning nowadays to get out of it: I rather spend my time working on improving myself than worrying as the latter doesn't help much with anything.

During my first round of faculty applications which was during covid, that feeling hit much harder than anytime before

At least, I am not the only one feeling stupid all the time. That's why i live science history books.

Translated from "Quantenlicht" by Thomas de Padova

"That meant I had to go to Planck and explain that we wanted to invite Bohr, who was staying with Planck, but not Planck himself. Franck was to do the same with Fritz Haber, the director of the Kaiser Wilhelm Institute for Physical Chemistry and Electrochemistry in Dahlem.