Supercomputing is key to understanding the structures of biologically important molecules. Assignments of the experimental spectra require reliable calculations of ROA spectra using ab initio or DFT methods were made possible through computational power of the ARC.
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Case Studies
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Sarandis Marinakis and co-workers presented the first joint experimental and theoretical study of differential cross-sections for inelastic scattering of fully state-specified OH with He and Ar using velocity-map imaging in a crossed-molecular-beam arrangement. Hydroxyl radicals (OH) are important in many chemical systems, including combustion and atmospheric reactions, however experimentally measuring their velocities in specific internal quantum states has proved difficult. The ARC supported this work through the implementation of Hibridon, software for Molecular Inelastic Scattering and Photodissociation on its systems.
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The data used in this study of European airlines comprised 38,007,581 different flights across six years, 444 airports and 1,318 airlines. Virtually all the results from the project come from the regressions performed with STATA so nearly everything was done using ARC systems.
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Using a combination of experimental chemistry and computational work supported by the ARC, researchers are studying an organouranium(III) complex with the potential to induce efficient polymerisation of carbon monoxide at room temperature and pressure.