Ab initio modeling of helically periodic nanostructures using CRYSTAL17: A general algorithm first applied to nanohelicenes - Porsev, Vitaly V.; Bandura, Andrei V.; Evarestov, Robert A. (Computational materials science, 2022)
Keywords: DFT simulation; Graphene spiral; Helical symmetry; Helicene; Incommensurate nanostructures; Line symmetry groups; Helicene; Line symmetry groups; DFT simulation; Helical symmetry; Graphene spiral; Incommensurate nanostructures