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  • Title: Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.
    Author: Kuprov I, Wagner-Rundell N, Hore PJ.
    Journal: J Magn Reson; 2007 Feb; 184(2):196-206. PubMed ID: 17084652.
    Abstract:
    We describe a general method for the automated symbolic processing of Bloch-Redfield-Wangsness relaxation theory equations for liquid-phase spin dynamics in the algebraically challenging case of rotationally modulated interactions. The processing typically takes no more than a few seconds (on a contemporary single-processor workstation) and yields relaxation rate expressions that are completely general with respect to the spectral density functions, relative orientations, and magnitudes of the interaction tensors, with all cross-correlations accounted for. The algorithm easily deals with fully rhombic interaction tensors, and is able, with little if any modification, to treat a large variety of the relaxation mechanisms encountered in NMR, EPR, and spin dynamics in general.
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