Computational Combinatorial Materials Chemistry:

Chemistry is the study of the universe at the atomic level. How do collections of atoms come together to make different things?

Materials are all around us. They’re things like concrete, wood, glass and metal. Different mixtures of concrete have different properties, same with different woods, glasses (your window is not the same glass as what your lemonade comes in) and metal (the steel used in a frypan is different to that used in a sword, is different to that used in a building).

I could make a salad using potato and onion, or I could use lettuce and tomato, or lettuce and cucumber, or apple and walnut, or green beans and chilli…
Many possible combinations, all to make (very different) salads.

All our work is done by simulation. Using various different computer programs (including some we write ourselves), we can assemble atoms (like Lego) in various ways and determine the properties of the molecules we make.

So Computational Combinatorial Materials Chemistry is: Using a computer, assemble lots of different combinations of atoms together to make model materials, that we then determine the chemical and physical properties of.

We work with a number of experimental colleagues worldwide who can make the materials we predict.