Martijn Zwijnenburg

zwijcompchem.bsky.social

30 October 2025 23:07

Good @thomasyoungcentre.bsky.social symposium this afternoon on the modelling of battery cathodes and solid-state electrolytes. Thanks to Marie-Liesse, Alex and Ben for coming to London and present their work. #chemsky #compchem

An(drew) McC

arm61.bsky.social

30 October 2025 07:20

Big day for me.

Janine George

molecularxtal.bsky.social

28 October 2025 16:15

A new preprint and two firsts: Joana Bustamante's first first-author preprint in our group and us developing a model for thermal conductivity! Feedback welcome! arxiv.org/abs/2510.23133 #compchem

Janine George

molecularxtal.bsky.social

07 October 2025 20:34

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.

Seán Kavanagh

kavanaghsean.bsky.social

06 October 2025 15:30

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...