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Estimation of equation of state parameters from quantum mechanics

This result allows models for the prediction of physical properties to be derived with less experimental data than was previously possible. This has wide-ranging applications in any industry, which manufactures chemicals, from the polymer industry to the pharmaceutical industry. The ability to predict properties with less data means that predictions and design become less expensive and less time-consuming. It also means that more innovation is possible than before and it allows companies to achieve a competitive advantage. This in turn will help sustain economic competitiveness and growth within the EU.

The result will be disseminated widely in terms of method. A software implementation will also be developed. Further experience with a wider range of compounds than those studied for PMILS is needed before commercialisation is possible and this is the subject of an application for funding with the UK Royal Society. Currently, the result is being used by the two institutions, which initiated it.

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Imperial College London
Prince Consort Road
United Kingdom
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