Modelling Carbon Materials from Pencil and Paper to High-throughput Screening
Carbon materials have extraordinary properties, but utilizing these properties in applications requires a deep understanding of the materials. Modelling and simulations can here be a very useful complement to experiments and even be used to predict properties ahead of the experiments. This is particularly relevant for graphene, which was investigated theoretically in great detail long before it was possible to perform any experiments. The first investigations were performed on ideal sheets using pencil and paper, but as grown grown graphene sheets are often...