Ab initio simulation of proton spin diffusion

Phys Chem Chem Phys. 2010 Aug 28;12(32):9172-5. doi: 10.1039/c0cp00050g. Epub 2010 Jul 6.

Abstract

The many-body nature of the ubiquitous spin diffusion phenomenon makes it difficult to predict accurately from first principles. We show how the use of reduced Liouville spaces makes it possible to reproduce experimental proton spin diffusion measurements directly from crystalline geometry for powdered solids under magic-angle spinning.