ST4 Computational Parameterization New
The course will be delivered by Lucy Colwell This course will be delivered in person or via Zoom. You will be informed closer to the date
This course will introduce students to the central question of how to encode molecules and molecular properties in a computational model. Building on the compulsory informatics course (see previous table entry), it will focus on reactivity parameterisation and prediction. The basics of DFT calculations will be introduced, together with how DFT can be used to model reactions (including flaws, assumptions, drawbacks etc). Lecture based format will be complemented by practical sessions in setting up different DFT-based calculations.
Number of sessions: 2
# | Date | Time | Venue | Trainer | |
---|---|---|---|---|---|
1 | Wed 15 Mar 2023 14:00 - 15:00 | 14:00 - 15:00 | Department of Chemistry, Todd Hamied Room | map | Lucy Colwell |
2 | Thu 16 Mar 2023 15:00 - 16:00 | 15:00 - 16:00 | Department of Chemistry, Todd Hamied Room | map | Lucy Colwell |
Booking / availability