Journal article

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

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.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Sturniolo, S., Green, T., Hanson, R., Zilka, M., Refson, K., Hodgkinson, P., Brown, S., & Yates, J. (2016). Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 78, 64–70.

MLA Style

Sturniolo, S., et al. “Visualization and Processing of Computed Solid-State NMR Parameters: MagresView and MagresPython.” Solid State Nuclear Magnetic Resonance, vol. 78, Elsevier, 2016, pp. 64–70.

Chicago Style

Sturniolo, S, T Green, R Hanson, M Zilka, K Refson, P Hodgkinson, S Brown, and J Yates. 2016. “Visualization and Processing of Computed Solid-State NMR Parameters: MagresView and MagresPython.” Solid State Nuclear Magnetic Resonance 78: 64–70.
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Files:: Sturniolo-et-al-2016-Visualization-and-processing-of-computed-...

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Publisher copy:: 10.1016/j.ssnmr.2016.05.004

Authors

+ Sturniolo, S More by this author

Role:: Author
ORCID:: 0000-0003-4851-1144

+ Green, T More by this author

Role:: Author

+ Hanson, R More by this author

Role:: Author

+ Zilka, M More by this author

Role:: Author
ORCID:: 0000-0001-9640-8139

+ Refson, K More by this author

Role:: Author
ORCID:: 0000-0002-8715-5835

More authors...

+ Engineering and Physical Sciences Research Council More from this funder

Grant:: EP/J010510/1

Publisher:: Elsevier
Journal:: Solid State Nuclear Magnetic Resonance More from this journal
Volume:: 78
Pages:: 64-70
Publication date:: 2016-06-04
Acceptance date:: 2016-05-19
DOI:: 10.1016/j.ssnmr.2016.05.004
EISSN:: 1527-3326
ISSN:: 0926-2040
Pmid:: 27435606

Language:: English
Keywords:: visualisation

DFT

GIPAW

solid-state NMR

simulation
Pubs id:: pubs:647773
UUID:: uuid:df841010-cc5c-46e0-883a-da838472d8ad
Local pid:: pubs:647773
Source identifiers:: 647773
Deposit date:: 2019-07-29

Terms of use

Copyright holder:: Sturniolo et al
Copyright date:: 2016
Notes:: Copyright © 2016 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Licence:: CC Attribution (CC BY)

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