Lightnews — Scholar-powered news

Janine George

@molecularxtal.bsky.social

3.4K followers 4.1K following 1.5K posts

Computational Chemist. 🦀🐍 Scientist at BAM + Professor FSU Jena. Only private opinions here. Last name: German pronunciation. 🏳️‍🌈 she/they (sie). @JaGeo on github

Posts Media Videos Starter Packs

Pinned

Janine George @molecularxtal.bsky.social · Nov 13

Hi #Chemsky, hi #compchem

Time for an re-introduction. I am Janine. I work on materials informatics topics @bamresearch.bsky.social and @uni-jena.de . I mostly work from Berlin.

We (my awesome research group and I) try to connect quantum-chemical bonding descriptors with materials properties.

Me in front of the Seattle skyline including many skyscrapers.

4 7 110

Janine George @molecularxtal.bsky.social · 1d

As I am at a federal institute, this is part of the institution by design. It's not always easy to orchestrate.

We also have some research data management funding in Germany that supports joint work on infrastructure. I really think this is a great effort.

I would love it to be more frequent.

Janine George @molecularxtal.bsky.social · 1d

I also burned through 4 non-science books within 2 weeks but I now have to prepare a few talks again. 🫠

Janine George @molecularxtal.bsky.social · 1d

I'd rather be involved in a project where I'm one of many than constantly reinventing the wheel.

1 4

Janine George @molecularxtal.bsky.social · 2d

🫠

Janine George @molecularxtal.bsky.social · 2d

(I had my ERC starting grant intwrview shortly after)

Janine George @molecularxtal.bsky.social · 2d

(Not the water itself but the metal surface of the boiler while it was still heating. Thus, it was insanely hot. The burn also looked very interesting. )

2 1

Janine George @molecularxtal.bsky.social · 2d

I think the last time I was this tired, I burned my arm with a water boiler by accident. It was not nice.

1 1

Janine George @molecularxtal.bsky.social · 2d

Completly sleep-deprived. 🫩

1 3

Janine George @molecularxtal.bsky.social · 2d

And thanks! 😅

Janine George @molecularxtal.bsky.social · 2d

Honestly, depending on the size of the todo list, those items can be indeed a challenging. 😬 Especially, the lunch bit.

2 1

Janine George @molecularxtal.bsky.social · 2d

Ooooof, my brain. 🙃

Not sure if I have done anything useful today, but i certainly was able to remove some tasks from my todo list. 🫩

1 4

Reposted by Janine George

Martijn Zwijnenburg @zwijcompchem.bsky.social · 3d

We have updated our preprint on ChemRxiv discussing GW-BSE calculations on CdS zincblende 'quantum dots'

#chemsky #compchem

doi.org/10.26434/che...

1 1 5

Janine George @molecularxtal.bsky.social · 2d

Error-handling or human-in-the-loop-style workflows would therefore be really important. I do understand that this is more complicated.
While one can restart jobflow-remote jobs with different parameters, I am also not sure this is ideal for reproducibility.

Reposted by Janine George

Jennie Martin @jennieemartin.bsky.social · 4d

Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky

Photo of small wooden sign saying "I have a crystal for that"

1 4 27

Reposted by Janine George

Volker Blum @aimsduke.bsky.social · 5d

For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):

hybrid3.duke.edu/workshops/20...

#chemsky #compchemsky

2025 HybriD3 Materials Theory Training Workshop

The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...

hybrid3.duke.edu

1 3 5

Reposted by Janine George

ModSim DCP 🇲🇫👩🏻‍💻⚗️ @modsim.bsky.social · 6d

Thanks to everyone that submitted an abstract 🙌🏻.

⚠️Don't forget to complete your payment before October 10th:

➡️ jtms2025.sciencesconf.org

@reseauscf.bsky.social
@sfp-physique.bsky.social
@cecamevents.bsky.social
@icmcb.bsky.social
@icgmmontpellier.bsky.social
@univbordeaux.bsky.social

1 3

Janine George @molecularxtal.bsky.social · 6d

That's a first for me: Conference Logo in 3D and with light 🤩.
I love it.

Janine George @molecularxtal.bsky.social · 7d

Thanks for sharing! (Very nice talk!)

Reposted by Janine George

Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social · 8d

Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others.
Please send any other relevant resources my way, I’ll be maintaining this deck.

Other

3. G. Gryn’ova , T. Bereau, C. Müller, P. Friederich, R. C. Wade, A. Nunes-Alves, T. A. Soares, K. Merz Jr., EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput...

www.grynova-ccc.org

3 10 31

Reposted by Janine George

Seán Kavanagh @kavanaghsean.bsky.social · 10d

Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯

In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊

chemrxiv.org/engage/chemr...

Guidelines for robust and reproducible point defect simulations in crystals

Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create act...

chemrxiv.org

3 6 12

Janine George @molecularxtal.bsky.social · 9d

Ah, I see! Thanks!

As you can imagine I was mainly asking from the perspective of someone interested in developing workflow tools. I wanted to see if there are any blockers for applying them for this specific purpose.

1 1

Janine George @molecularxtal.bsky.social · 9d

As far as I understand, your own developments facilitafe submissions to HPCs rather and do not reuse other workflow tools. (Please correct me if I am wrong. As I do not work much on defects, I have never used your codes directly)

1 2

Janine George @molecularxtal.bsky.social · 9d

Hi, nice work as usual!

How do you see the role of workflow tools (e.g., workflow languages and definitions) in this field? Wouldn't they in principle bebvery suitable to solve some reproducibility challenges? I am asking out of curiosity.

2 2

Janine George @molecularxtal.bsky.social · 10d

Winter is coming. 6 °C in Dresden this morning.

1 4

Janine George @molecularxtal.bsky.social · 11d

Heute geht's direkt wieder zur nächsten Dienstreise. 😬 ...

Grad ein bisschen viel.