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Unscheduled instructor led

Provided by: Department of Chemistry


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Chemistry: ST4 CDT Computational Parametrization

Unscheduled instructor led


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
  • One session of four hours
SynTech CDT

Booking / availability