Nanotechnology applications continue to drive substantial advancements in fields as diverse as electronics, microcomputing, and biotechnology, as well as health, consumer goods, aerospace, and energy generation. To acquire a more robust quantitative knowledge of matter at the nanoscale, improved modelling and simulation approaches are necessary as progress in nanoscale science and engineering leads to the continuous creation of sophisticated materials and innovative devices. Computational nanotechnology is a branch of nanotechnology dealing with the creation and application of computer-based models for comprehending, analyzing, and forecasting the behavior or features of nanotechnology-related systems. Expert insights into present and new methodologies, opportunities, and challenges linked with computational tools used in nanoscale research are provided in Computational Nanotechnology.