Happy to share this new preprint! :) We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes. Preprint: doi.org/10.26434/che... Code: github.com/aligfellow/g... Graph framework: github.com/aligfellow/x...

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.

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 ✨🎓✨

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.