NMR shifts for polycyclic aromatic hydrocarbons from first‐principles
NMR shifts for polycyclic aromatic hydrocarbons from first‐principles
Abstract We present first‐principles, density‐functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up to the one‐ and two‐dimensional infinite limits of graphene ribbons and sheets. Our calculations are performed using a combination of the recently developed theory of orbital magnetization …