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Computer-aided Chemical Design: The Future of Chemistry?

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Harvard LTh2

Centenary Building

The University of Tasmania

Sandy Bay, TAS

Australia

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Professor Michelle Coote will share with us a taste of things computational chemistry can do, from the innovative, to the crazy.

Most people regard chemistry as an experimental science and experiments are certainly very important. After all, one of the main goals of chemical research is to make useful materials, pharmaceuticals and all the other products upon which modern life depends. But before we can make things we need recipes, and to design those recipes it helps to understand how and why molecules react. This is where computational chemistry can help out. Contained within the laws of quantum mechanics is (in principle at least) everything you need to know to simulate chemical reactions. Using supercomputers to apply these laws to a chemical system, we can predict the geometries of molecules, their energies and some information about how they are moving. This in turn allows us to map out an entire chemical process –how the atoms come together, how they rearrange, how the energy changes, and how fast the reactions occur. It’s like having a super-high powered electron microscope that lets you watch the chemical reaction as it occurs. This allows us to predict what will happen and also understand why it occurs the way it does, providing the insights needed to design improvements. These improved reagents and materials are then tested in a laboratory. It is this integrated theoretical-experimental approach to chemistry is becoming increasingly important as theoretical calculations get faster and cheaper, and experiments become more expensive. In this presentation, I will give you a taste of some of things computational chemistry can do – from the design of paints that last longer to improved self-healing materials or solar cells. I’ll also show you how computational chemistry can be used to test crazy ideas -like using electricity to control chemical reactions- and show that they may not be so crazy after all.

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Harvard LTh2

Centenary Building

The University of Tasmania

Sandy Bay, TAS

Australia

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