Alister Goodfellow
@aligoodfellow.bsky.social
Comp chemist - reactivity, catalyst design and molecular graphics. 🏴🇩🇰 PDRA - Uni of Copenhagen | PDRA - Uni of Leeds | PhD - Uni of St Andrews
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
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.
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.
github.com
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
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...
pubs.acs.org
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.
