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Efficient simulation of ultrafast magnetic resonance experiments

Abstract

Magnetic resonance spectroscopy and imaging experiments in which spatial dynamics (diffusion and flow) closely coexists with chemical and quantum dynamics (spin-spin couplings, exchange, cross-relaxation, etc.) have historically been very hard to simulate – Bloch-Torrey equations do not support complicated spin Hamiltonians, and the Liouville - von Neumann formalism does not support explicit spatial dynamics. In this communication, we formulate and implement a more advanced simulation framework based on the Fokker-Planck equation. The proposed methods can simulate, without significant approximations, any spatio-temporal magnetic resonance experiment, even in situations when spatial motion co-exists intimately with quantum spin dynamics, relaxation and chemical kinetics.

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Publication details

The article was accepted on 06 Jun 2017 and first published on 06 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP03074F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Efficient simulation of ultrafast magnetic resonance experiments

    L. Guduff, A. J. Allami, C. van Heijenoort, J. Dumez and I. Kuprov, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03074F

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