<i>Ab Initio</i>Theory of NMR Chemical Shifts in Solids and Liquids
<i>Ab Initio</i>Theory of NMR Chemical Shifts in Solids and Liquids
We present a theory for the ab initio computation of NMR chemical shifts $(\ensuremath{\sigma})$ in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or …