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A first-principles description of proton-driven spin diffusion

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JournalPhysical Chemistry Chemical Physics
DateE-pub ahead of print - 15 Nov 2011
DatePublished (current) - 7 Jan 2012
Issue number1
Volume14
Number of pages4
Pages (from-to)86-89
Early online date15/11/11
Original languageEnglish

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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