NMR crystallography
C Martineau, J Senker, F Taulelle - Annual Reports on NMR Spectroscopy, 2014 - Elsevier
During the past decade, NMR crystallography has emerged as a complementary strategy to
the usual diffraction techniques for structure determination. Solid-state NMR (ss-NMR) has …
the usual diffraction techniques for structure determination. Solid-state NMR (ss-NMR) has …
Combining solid-state NMR spectroscopy with first-principles calculations–a guide to NMR crystallography
SE Ashbrook, D McKay - Chemical Communications, 2016 - pubs.rsc.org
Recent advances in the application of first-principles calculations of NMR parameters to
periodic systems have resulted in widespread interest in their use to support experimental …
periodic systems have resulted in widespread interest in their use to support experimental …
NMR crystallography: Applications to inorganic materials
C Martineau - Solid state nuclear magnetic resonance, 2014 - Elsevier
Current developments of NMR crystallography as well as some recent applications to
diamagnetic inorganic solids are presented. First, we illustrate how solid-state NMR data …
diamagnetic inorganic solids are presented. First, we illustrate how solid-state NMR data …
Structure and Lithium-Ion Dynamics in Fluoride-Doped Cubic Li7La3Zr2O12 (LLZO) Garnet for Li Solid-State Battery Applications
SR Yeandel, BJ Chapman, PR Slater… - The Journal of Physical …, 2018 - ACS Publications
The lithium-stuffed garnet Li7La3Zr2O12 (LLZO), when suitably doped, is a promising
candidate material for use as a solid-state electrolyte within advanced Li-ion batteries. It …
candidate material for use as a solid-state electrolyte within advanced Li-ion batteries. It …
NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
The relationship between the experimental 19 F isotropic chemical shift and the 19 F
isotropic shielding calculated using the gauge including projector augmented-wave …
isotropic shielding calculated using the gauge including projector augmented-wave …
Progress in our understanding of 19F chemical shifts
JN Dahanayake, C Kasireddy, JP Karnes… - Annual Reports on NMR …, 2018 - Elsevier
Fluorine NMR spectroscopy has diverse applications, including characterization of chemical
reaction mechanisms, protein structure–function studies, and solid-state NMR …
reaction mechanisms, protein structure–function studies, and solid-state NMR …
Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, 19 F and 139 La solid state NMR and DFT calculations of the NMR parameters
The structures of the β-and t-LaOF phases have been refined from XRPD patterns. For both
phases, 19F and 139La solid-state NMR spectra recorded at high magnetic fields show the …
phases, 19F and 139La solid-state NMR spectra recorded at high magnetic fields show the …
Enabling materials informatics for 29Si solid-state NMR of crystalline materials
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 …
information about the local bonding of materials, but difficult to interpret without a well-vetted …
Preparation-Dependent Composition and O/F Ordering in NbO2F and TaO2F
Through an analysis combining powder XRD, TGA, and 19F and 1H solid-state NMR, it is
confirmed for NbO2F and shown for TaO2F that both contain hydroxyl defects and metal …
confirmed for NbO2F and shown for TaO2F that both contain hydroxyl defects and metal …
NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations
The 19 F isotropic chemical shifts (δ iso) of two isomorphic compounds, NbF 5 and TaF 5,
which involve six nonequivalent fluorine sites, have been experimentally determined from …
which involve six nonequivalent fluorine sites, have been experimentally determined from …