Literature DB >> 27435606

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

Simone Sturniolo1, Timothy F G Green2, Robert M Hanson3, Miri Zilka4, Keith Refson1, Paul Hodgkinson5, Steven P Brown4, Jonathan R Yates6.   

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.
Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Keywords:  DFT; GIPAW; Simulation; Solid-state NMR; Visualisation

Year:  2016        PMID： 27435606     DOI： 10.1016/j.ssnmr.2016.05.004

Source DB:  PubMed          Journal:  Solid State Nucl Magn Reson        ISSN： 0926-2040            Impact factor:   2.293


  7 in total

1.  TensorView: A software tool for displaying NMR tensors.

Authors:  Robert P Young; Corbin R Lewis; Chen Yang; Luther Wang; James K Harper; Leonard J Mueller
Journal:  Magn Reson Chem       Date:  2018-11-06       Impact factor: 2.447

2.  Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography.

Authors:  Arantxa Fernandes; David McKay; Scott Sneddon; Daniel M Dawson; Sebastian Lawson; Richard Veazey; Karl R Whittle; Sharon E Ashbrook
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2016-08-24       Impact factor: 4.126

3.  Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.

Authors:  Miri Zilka; Dmytro V Dudenko; Colan E Hughes; P Andrew Williams; Simone Sturniolo; W Trent Franks; Chris J Pickard; Jonathan R Yates; Kenneth D M Harris; Steven P Brown
Journal:  Phys Chem Chem Phys       Date:  2017-10-04       Impact factor: 3.676

4.  A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching.

Authors:  David McKay; Robert F Moran; Daniel M Dawson; John M Griffin; Simone Sturniolo; Chris J Pickard; Andrew J Berry; Sharon E Ashbrook
Journal:  J Am Chem Soc       Date:  2019-02-06       Impact factor: 15.419

5.  Effects of Li Confined Motion on NMR Quadrupolar Interactions: A Combined 7 Li NMR and DFT-MD Study of LiR2 (PO4 )3 (R=Ti or Zr) Phases.

Authors:  Virginia Diez-Gómez; Pedro L de Andres; Jesús Sanz
Journal:  ChemSusChem       Date:  2020-01-30       Impact factor: 8.928

6.  Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite.

Authors:  Robert F Moran; David McKay; Chris J Pickard; Andrew J Berry; John M Griffin; Sharon E Ashbrook
Journal:  Phys Chem Chem Phys       Date:  2016-03-29       Impact factor: 3.676

7.  An NMR crystallography investigation of furosemide.

Authors:  Miri Zilka; Jonathan R Yates; Steven P Brown
Journal:  Magn Reson Chem       Date:  2018-10-11       Impact factor: 2.447
  7 in total

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