Let me know how you get on!

Wrote a bit of code to quickly analyse vibrational modes from QM calculations! #compchem
github.com/aligfellow/v...
Returns a list of internal coordinates associated with the vibrational mode, can be used from command line on xyz trjfiles or orca or gaussian outputs etc.

Nice talk! I'm excited to play with this - I've had problems with selectivity when looking at zwitterionic structures and it'd be cool to see how DRACO does rather than scaling all radii!

PhD opportunity! Interested in #compchem, organic materials e.g. #graphene, chemical #machine_learning? Want to be a part of a dynamic research family? Apply for a PhD @uobchemistry.bsky.social in our group. Deadline 3.2.2025, UK home fees, email me for details! #PhDjobs #PhDchemistry

Just started brewing my coffee one degree hotter ☕🎓

It's a little bit late, but I'm really excited for my first paper! For reaction monitoring by NMR, signal-averaging can be applied *after acquisition*, and results in better S/N *and* data density without the typical trade-off. pubs.acs.org/doi/10.1021/... #NMRchat #NMR @lloydjonesgroup.bsky.social

Well, I finally happened ✨🎓✨

Wahoooo congratulations 🎉🎉🎉

This was super helpful, thanks for putting this together!

Back in September I had my PhD viva - had a really great discussion with Stuart Macgregor and John McGrady. Now to figure out what's next!

Thanks to Matt Clarke, Andy Smith and Amit Kumar for some great collaborations through the PhD.