Large‐scale NMR simulations in liquid state: a tutorial
Large‐scale NMR simulations in liquid state: a tutorial
Liquid state NMR is the only class of magnetic resonance experiments for which the simulation problem is solved comprehensively for spin systems of any size. This paper contains a practical walkthrough for one of the many available simulation packages – Spinach. Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes and hydrodynamics. This paper is a gentle introduction written with a PhD student in mind.
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
June 2018
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Kuprov, Ilya
(2018)
Large‐scale NMR simulations in liquid state: a tutorial.
Magnetic Resonance in Chemistry, 56 (6).
(doi:10.1002/mrc.4660).
Abstract
Liquid state NMR is the only class of magnetic resonance experiments for which the simulation problem is solved comprehensively for spin systems of any size. This paper contains a practical walkthrough for one of the many available simulation packages – Spinach. Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes and hydrodynamics. This paper is a gentle introduction written with a PhD student in mind.
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Accepted/In Press date: 28 August 2017
e-pub ahead of print date: 27 November 2017
Published date: June 2018
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Local EPrints ID: 413776
URI: http://eprints.soton.ac.uk/id/eprint/413776
PURE UUID: d86ecdbd-04c4-45df-8c21-b4598347a401
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Date deposited: 06 Sep 2017 16:31
Last modified: 16 Mar 2024 04:11
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