Chemistry

The use of high performance computing in chemistry plays an important role in determining molecular structure and function, and the energetics and rates of chemical reactions. eResearch SA has a variety of computational tools available to enable chemists to apply the most appropriate theoretical modelling approach to the molecular systems of interest.

The design of advanced materials and molecular assemblies with novel physical and chemical properties represents a critical component in the development of emerging technologies. Molecular recognition is a specific non-covalent molecular attraction. Researchers are using eResearch SA's resources to explore a range of molecular recognition phenomena, including the molecular topologies of metal ion activated molecular receptors and light or pH controlled molecular devices. The figure shown here illustrates the structures of two aromatic anion receptors.

Another project concerns the oxidation chemistry of silylene (SiH₂), which is important in semiconductor manufacture and the photonics and aerospace industries.