Computational approaches to selection and design of ionic materials

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Advanced batteries, fuel cells and solar cell technologies are beginning to use ionic liquids/plastic crystals as electrolytes due to their superb stability and valuable properties. As a broad class these ionic materials have only been known for the last 10 years or so and there is much to learn about their structure and properties. The project will develop and advance quantum chemical techniques for selection and design of ionic materials with the goal of developing electrolytes for a range of applications from advanced metal batteries, solar cells to fuel cells. These applications will have impact on energy efficiency and energy conservation by enabling CO2 replacing technologies.