Aims and Fit of Module

To introduce students to molecular modelling techniques using examples from inorganic and organic chemistry, and materials science.

Learning outcomes

A Understand the importance of molecular modelling in chemistry and materials science.
B Explain ab initio, semi-empirical and empirical models, knowing which model is suitable for a particular type of problem.
C Explain Molecular Dynamics and Monte Carlo simulation methods, knowing which method is suitable for a particular type of problem.
D Apply molecular/materials simulation techniques to solve chemistry and materials science problems.
E Evaluate supportive technologies in modelling molecular and extended structure processes.

Method of teaching and learning

Lectures and computational labs