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Wed 20 Nov 2019
13:00 - 17:00

Venue: Todd-Hamied

Provided by: Department of Chemistry


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Chemistry: CDT Computational Parametrization
New

Wed 20 Nov 2019

Description

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.

Target audience
  • Syntech CDT postgraduates
Sessions

Number of sessions: 1

# Date Time Venue Trainer
1 Wed 20 Nov   13:00 - 17:00 13:00 - 17:00 Todd-Hamied Lucy Colwell
Duration
  • One session of four hours
Theme
SynTech CDT

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