Computational Chemistry and Quantum Mechanics

Module code: CH4207

Computational chemistry is the use of computer modelling and simulation - including ab initio approaches based on quantum chemistry and mechanics - to study the structures and properties of molecules and materials. It has a variety of uses within chemistry, and you'll explore these in closer detail during this module.

You'll look at the physical principles behind major simulation techniques, such as ab initio quantum chemistry, molecular dynamics and the Monte Carlo procedure, and learn how to use software packages which utilise these to predict and analyse properties in individual molecules and molecular assemblies. Plus, you'll assess the strengths and weakness of different simulation approaches for predicting molecular properties.

You'll get the chance to apply your knowledge by writing short computational routines to determine key properties and using the techniques and methods learnt to solve unseen chemical problems, presenting the data from these in a clear and concise way.


  • 22 hours of lectures
  • 128 hours of guided independent study


  • Coursework (50%)
  • Exam, 1 ½ hours (50%)