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The simulation of processes is a fundamental feature of the technological computer-aided design, aiming at a fast and costless development of hi-tech products. Its extension to graphene could be essential for the predictive control of innovative technologies based on this material. In their work, I. Deretzis and A. La Magna (pp. 1478–1482) demonstrate an example of such computational methodology, applied to the study of the intercalation steps for epitaxial graphene exposed to a hydrogen-rich gaseous ambient. The simulation framework is a super-lattice event-driven Kinetic Monte Carlo algorithm appropriately formulated with ab initio energetics. The algorithm simulates atom-by-atom the kinetic stages leading to the formation of the intercalated layer, starting from the carbon buffer layer of the graphene/SiC(0001) interface. The dependence of the process timeline is investigated with respect to the process parameters (temperature, hydrogen fl ux) and the concentration of surface defects prior to intercalation. Results complement the experiment and could serve as guidelines for future works on post-growth engineering of epitaxial graphene on SiC.