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Wed 15 Mar - Thu 16 Mar 2023
14:00, ...

Venue: Department of Chemistry, Todd Hamied Room

Provided by: Department of Chemistry


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ST4 Computational Parameterization
New

Wed 15 Mar - Thu 16 Mar 2023

Description

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.

Sessions

Number of sessions: 2

# Date Time Venue Trainer
1 Wed 15 Mar   14:00 - 15:00 14:00 - 15:00 Department of Chemistry, Todd Hamied Room map Lucy Colwell
2 Thu 16 Mar   15:00 - 16:00 15:00 - 16:00 Department of Chemistry, Todd Hamied Room map Lucy Colwell
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