Ab initio simulation of proton spin diffusion.
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.
Dumez
Jean-Nicolas
JN
Université de Lyon (CNRS/ENS Lyon/UCB Lyon1), Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France.
Butler
Mark C
MC
Salager
Elodie
E
Elena-Herrmann
Bénédicte
B
Emsley
Lyndon
L