The Molecular & Materials Modelling laboratory is unique.

At the interface between science and technology, we combine the skills and knowledge of scientific researchers with the technical expertise and experience of active software developers.  We are enablers.

From next generation quantum chemistry to big data analytics; from petascale computing to the cloud. We specialise in the development and implementation of new theoretical models, high performance super-computing, big data analytics, visualization, and solving issues of sustainability that underpin a range of emerging technologies.

Are you looking for a PhD topic?  Contact us, some projects and funding may be available.

Are you looking for a free data set?  We’ve published a range of Structure Sets (from computational studies) and Data Sets (for data-driven modelling) on the CSIRO Data Access Portal.