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 🏴
December 17, 2025 at 2:36 PM
If anyone has questions or thinks this might be useful, I'd love to hear from you!
December 17, 2025 at 2:35 PM
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.
December 17, 2025 at 2:35 PM
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.
December 17, 2025 at 2:35 PM
It's useful for rapid chemical insight into a TS during mechanistic work, and can be integrated into high throughput TS workflows.
Let me know how you get on!
July 7, 2025 at 8:25 PM
Let me know how you get on!
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!
June 17, 2025 at 12:56 PM
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!
Wahoooo congratulations 🎉🎉🎉
November 29, 2024 at 7:49 PM
Wahoooo congratulations 🎉🎉🎉
This was super helpful, thanks for putting this together!
November 24, 2024 at 7:28 PM
This was super helpful, thanks for putting this together!