“…To date, many efforts have been made to explain the mechanisms behind the k enhancement in NFs, through various methodologies and assumptions. 1,7,13,15,16,55 However, more studies are necessary to understand how each factor influences the structural, thermodynamic, reactive, and mechanical properties of the Cu@G NPs and to quantify their contribution to the improvement of the k of Cu@G-based NFs. In addition to the experimental techniques, high-performance computing-assisted materials design has proved to be a powerful tool for gathering insight from different physical phenomena.…”