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Visualization and processing of computed solid-state NMR parameters : MagresView and MagresPython
Tools
Sturniolo, Simone, Green, Timothy F.G., Hanson, Robert M., Zilka, Miri, Refson, Keith, Hodgkinson, Paul, Brown, Steven P. and Yates, Jonathan R. (2016) Visualization and processing of computed solid-state NMR parameters : MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 78 . pp. 64-70. doi:10.1016/j.ssnmr.2016.05.004 ISSN 0926-2040.
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Official URL: http://dx.doi.org/10.1016/j.ssnmr.2016.05.004
Abstract
We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations.
Item Type: | Journal Article | ||||||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Research Centres > Molecular Organisation and Assembly in Cells (MOAC) Faculty of Science, Engineering and Medicine > Science > Physics |
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Journal or Publication Title: | Solid State Nuclear Magnetic Resonance | ||||||||||
Publisher: | Academic Press | ||||||||||
ISSN: | 0926-2040 | ||||||||||
Official Date: | September 2016 | ||||||||||
Dates: |
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Volume: | 78 | ||||||||||
Page Range: | pp. 64-70 | ||||||||||
DOI: | 10.1016/j.ssnmr.2016.05.004 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) |
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