TensorView: A software tool for displaying NMR tensors

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“…A number of software tools are available for visualising NMR tensors, see citations in Refs. [140,141].…”

Section: Tools For Working With Dft-calculated Nmr Parametersmentioning

confidence: 99%

NMR crystallography of molecular organics

Hodgkinson

2020

Progress in Nuclear Magnetic Resonance Spectroscopy

125

112

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“…S6 is a matrix of plots CASTEP and VASP principal shielding components showing the mis-correlated components. As a check, we have used the TensorView program 25 to render a graphical depiction of the shielding surface ovaloid superimposed onto a Q 3 silicon site in sodium disilicate. In the figure, the tensors' graphical depiction for VASP versus CASTEP is mathematically perpendicular to one another.…”

Section: Challenges For Cataloging Full Tensorsmentioning

confidence: 99%

Enabling materials informatics for 29Si solid-state NMR of crystalline materials

et al. 2020

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Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for obtaining precise information about the local bonding of materials, but difficult to interpret without a well-vetted dataset of reference spectra. The ability to predict NMR parameters and connect them to three-dimensional local environments is critical for understanding more complex, long-range interactions. New computational methods have revealed structural information available from 29 Si solid-state NMR by generating computed reference spectra for solids. Such predictions are useful for the identification of new silicon-containing compounds, and serve as a starting point for determination of the local environments present in amorphous structures. In this study, we have used 42 silicon sites as a benchmarking set to compare experimentally reported 29 Si solid-state NMR spectra with those computed by CASTEP-NMR and Vienna Ab Initio Simulation Program (VASP). Data-driven approaches enable us to identify the source of discrepancies across a range of experimental and computational results. The information from NMR (in the form of an NMR tensor) has been validated, and in some cases corrected, in an effort to catalog these for the local spectroscopy database infrastructure (LSDI), where over 10,000 29 Si NMR tensors for crystalline materials have been computed. Knowledge of specific tensor values can serve as the basis for executing NMR experiments with precision, optimizing conditions to capture the elements accurately. The ability to predict and compare experimental observables from a wide range of structures can aid researchers in their chemical assignments and structure determination, since the computed values enables the extension beyond tables of typical chemical shift (or shielding) ranges.

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“…Our previous determination of the monomer and SSRD crystal structures 40 allows the required dipolar and chemical shift tensors to be obtained. Dipolar tensors can be placed directly on the molecular frame based on the molecular coordinates, 1 while chemical shift tensors can be predicted very accurately from the three-dimensional geometry using first-principles computational methods. 73 We recently reported first-principles chemical shifts for the 9TBAE monomer and SSRD species in the solid state, calculated using DFT.…”

Section: Resultsmentioning

confidence: 99%