First-principles calculation of NMR parameters

Yates J
Edited by:
Bryce, DL

In principle, NMR experiments provide a wealth of information on the structure and dynamics of materials. But how does one access this information? In some cases experience has led to empirical rules which can provide a qualitative interpretation. However, for precise predictions of NMR parameters we must look to first-principles techniques: methods which use only the assumptions of fundamental physics.