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Project description:

Computational science has developed into a versatile tool that can probe the laws of science in ways that are difficult or sometimes impossible to measure experimentally. This project will advance computational spectroscopy tools supporting the interpretation of experimental results. Spectroscopy is the study of how electromagnetic radiation interacts with matter. It is used in chemistry and physics to detect, identify and quantify information about the atoms and molecules. The new methods developed in this project enable spectroscopy calculations on large supercomputers which will help to understand the formation of graphene nanoribbons. The latter are narrow stripes of carbon structures with huge potential for application in electronic devices paving the way for carbon-based computers. The studies in this project include also ionic liquids, organic salts that are of paramount importance in chemistry as environmentally friendly solvents and electrolytes in solar cells and batteries.