Ali Goodfellow

#compchemsky #compchem #chemsky

If anyone has questions or thinks this might be useful, I'd love to hear from you!

The method works directly with normal mode displacement on computational outputs (e.g. ORCA or Gaussian) and the same framework can also be used to analyse IRC or QRC trajectories.

It's useful for rapid chemical insight into a TS during mechanistic work, and can be integrated into high throughput TS workflows.

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...

Let me know how you get on!

GitHub - aligfellow/vib_analysis: Quick analysis of xyz vibrational mode trajectory Quick analysis of xyz vibrational mode trajectory. Contribute to aligfellow/vib_analysis development by creating an account on GitHub.

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 ☕🎓

Simple Parameters and Data Processing for Better Signal-to-Noise and Temporal Resolution in In Situ 1D NMR Reaction Monitoring In situ 1D NMR spectroscopic reaction monitoring allows detailed investigation of chemical kinetics and mechanism. Concentration versus time data are derived from a time series of NMR spectra. Each sp...

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.