Journal
SOLID STATE NUCLEAR MAGNETIC RESONANCE
Volume 78, Issue -, Pages 64-70Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.ssnmr.2016.05.004
Keywords
Solid-state NMR; GIPAW; DFT; Simulation; Visualisation
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Funding
- Collaborative Computational Project for NMR Crystallography - EPSRC (UK) [EP/J010510/1, EP/M022501/1]
- European Union under a Marie Curie Initial Training Network FP7-PEOPLE-ITN Grant [316630 CAS-IDP]
- Royal Society Research Fellowship
- EPSRC [EP/J010510/1, EP/M022501/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/M022501/1, EP/J010510/1] Funding Source: researchfish
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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 CA STEP 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. (C) 2016 The Authors. Published by Elsevier Inc.
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