Question: what does Theoretical modelling of materials mean?

Craig Fisher answered on 30 Jan 2017:

Theoretical modelling is when, instead of carrying out experiments on a real material, you create a mathematical model of that material based on various chemical theories (for example, quantum theory) that can be represented on a computer. You then run simulations of the model under different conditions or using different parameters to see what happens. This can provide you with a lot of information that is difficult to obtain directly by experiment, while at the same time testing whether the theories explaining the experimental results are correct. Occasionally it leads to discoveries of new materials or phenomena by providing experimental scientists with ideas about how best to go about making or discovering them in the real world.