• Multiscale partial charge estimation on graphene for neutral, doped and charged flakes 

      Maslechko, Anastasiia; Verstraelen, Toon; van Erp, Titus Sebastiaan; Riccardi, Enrico (Journal article; Peer reviewed, 2018)
      The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral ...