Computational Practical

Learning Outcomes

Learning Outcomes

Having successfully completed this module you will be able to:

• Use computational approaches to test and develop models that answer chemical questions
• Use advanced modelling software to investigate complex chemical problems
• Write and catalogue new code to a professional standard

Computational skills to be developed

1. Setting up operating systems on virtual machines

2. Development of new code through the use of Jupyter notebooks with appropriate version control.

3. Development of models based on your chemical knowledge and write code to test these against literature results.

4. You will learn about the nuts and bolts of running large scale computers covering the generation and population of repositories, schedulers and queueing systems and libraries.

5. You will be introduced to fundamental ideas behind AI and ML through optimsation and least squares fitting strategies.

6. You will perform and analyse molecular dynamics simulations

Personal, written and presentation skills

1. You will learn how to use the Jupyter notebooks to both code and report on your findings.

2. You will learn how to present and catalogue complex data.

Practical sessions, supported by pre-labs and some written assignments.

Summative

This is how we’ll formally assess what you have learned in this module.

Referral

This is how we’ll assess you if you don’t meet the criteria to pass this module.