Ali Goodfellow
@aligoodfellow.bsky.social
Comp chemist, experience modelling reactivity and catalyst design. 💻
Figuring out what's next while brewing coffee... ☕
PhD | Uni of St Andrews | Bühl group 🏴
Figuring out what's next while brewing coffee... ☕
PhD | Uni of St Andrews | Bühl group 🏴
Pinned
Just started brewing my coffee one degree hotter ☕🎓
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...
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...
December 17, 2025 at 2:35 PM
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...
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.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
July 3, 2025 at 10:46 AM
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/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.
Reposted by Ali Goodfellow
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
December 20, 2024 at 10:38 AM
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 ☕🎓
December 6, 2024 at 7:01 PM
Just started brewing my coffee one degree hotter ☕🎓
Reposted by Ali Goodfellow
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
December 1, 2024 at 5:35 PM
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
Reposted by Ali Goodfellow
Well, I finally happened ✨🎓✨
November 29, 2024 at 3:01 PM
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.
Thanks to Matt Clarke, Andy Smith and Amit Kumar for some great collaborations through the PhD.
November 24, 2024 at 7:21 PM
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.
Thanks to Matt Clarke, Andy Smith and Amit Kumar for some great collaborations through the PhD.