A first-principles description of proton-driven spin diffusion

J.-N. Dumez; M.E. Halse; M.C. Butler; L. Emsley

doi:10.1039/c1cp22662b

A first-principles description of proton-driven spin diffusion

J.-N. Dumez, M.E. Halse, M.C. Butler, L. Emsley

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Herein we design a reduced Liouville space for the simulation of proton-driven spin diffusion. Using this approach, the experimentally observed carbon-13 polarisation transfer in a powder sample undergoing magic-angle spinning is quantitatively described, directly from crystal geometry and without any adjustable parameters.

Original language	English
Pages (from-to)	86-89
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	1
Early online date	15 Nov 2011
DOIs	https://doi.org/10.1039/c1cp22662b
Publication status	Published - 7 Jan 2012

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abstract = "Herein we design a reduced Liouville space for the simulation of proton-driven spin diffusion. Using this approach, the experimentally observed carbon-13 polarisation transfer in a powder sample undergoing magic-angle spinning is quantitatively described, directly from crystal geometry and without any adjustable parameters.",

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A first-principles description of proton-driven spin diffusion

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