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Alister Goodfellow

@aligoodfellow.bsky.social

168 followers 612 following 12 posts

Comp chemist - reactivity, catalyst design and molecular graphics. 🏴󠁧󠁢󠁳󠁣󠁴󠁿🇩🇰 PDRA - Uni of Copenhagen | PDRA - Uni of Leeds | PhD - Uni of St Andrews

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Reposted by Alister Goodfellow

Oliver Lee @oliver-s-lee.bsky.social · 21/05/2026

It took many hours of extensive 'surgery', but I'm happy to report that our paper-crawling bots have been brought back from the brink! Check them out here: @tadf-papers.bsky.social @photocat-papers.bsky.social @compchem-papers.bsky.social @autolab-papers.bsky.social

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Alister Goodfellow @aligoodfellow.bsky.social · 17/12/2025

#compchemsky #compchem #chemsky

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Alister Goodfellow @aligoodfellow.bsky.social · 17/12/2025

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

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Alister Goodfellow @aligoodfellow.bsky.social · 17/12/2025

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.

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Alister Goodfellow @aligoodfellow.bsky.social · 17/12/2025

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

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Alister Goodfellow @aligoodfellow.bsky.social · 17/12/2025

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...

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Alister Goodfellow @aligoodfellow.bsky.social · 07/07/2025

Let me know how you get on!

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Alister Goodfellow @aligoodfellow.bsky.social · 03/07/2025

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.

github.com

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.

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Alister Goodfellow @aligoodfellow.bsky.social · 17/06/2025

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!

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Reposted by Alister Goodfellow

Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social · 20/12/2024

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

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Alister Goodfellow @aligoodfellow.bsky.social · 06/12/2024

Just started brewing my coffee one degree hotter ☕🎓

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Reposted by Alister Goodfellow

Annabel Flook @annabelflook.bsky.social · 01/12/2024

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

pubs.acs.org

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...

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Reposted by Alister Goodfellow

Iñigo Iribarren @iiribarren.bsky.social · 29/11/2024

Well, I finally happened ✨🎓✨

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Alister Goodfellow @aligoodfellow.bsky.social · 29/11/2024

Wahoooo congratulations 🎉🎉🎉

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Alister Goodfellow @aligoodfellow.bsky.social · 24/11/2024

This was super helpful, thanks for putting this together!

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Alister Goodfellow @aligoodfellow.bsky.social · 24/11/2024

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.

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