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To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research.