Recent advances in application of 27Al NMR spectroscopy to materials science
M Haouas, F Taulelle, C Martineau - Progress in nuclear magnetic …, 2016 - Elsevier
Valuable information about the local environment of the aluminum nucleus can be obtained
through 27 Al Nuclear Magnetic Resonance (NMR) parameters like the isotropic chemical …
through 27 Al Nuclear Magnetic Resonance (NMR) parameters like the isotropic chemical …
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic
fluorides are measured and the corresponding isotropic chemical shieldings are calculated …
fluorides are measured and the corresponding isotropic chemical shieldings are calculated …
High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate
High-resolution 19F magic angle spinning (MAS) NMR spectroscopy is used to study
disorder and bonding in a crystalline solid. 19F MAS NMR reveals four distinct F sites in a …
disorder and bonding in a crystalline solid. 19F MAS NMR reveals four distinct F sites in a …
Assessment of DFT functionals with NMR chemical shifts
Density-functional theory (DFT) calculations of the magnetic shielding for nuclear magnetic
resonance (NMR) in solids provide an important contribution for understanding the …
resonance (NMR) in solids provide an important contribution for understanding the …
Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations
Fluorinated bioactive glasses (FBGs) combine the antibacterial properties of fluorine with the
biological activity of phosphosilicate glasses. Because their biomedical application depends …
biological activity of phosphosilicate glasses. Because their biomedical application depends …
19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models
A Zheng, SB Liu, F Deng - The Journal of Physical Chemistry C, 2009 - ACS Publications
Precise theoretical predictions of 19F NMR parameters are helpful for the spectroscopic
identification of crystalline metal fluorides, especially for metal fluorides that possess …
identification of crystalline metal fluorides, especially for metal fluorides that possess …
Fluorine in Complex Alumino-Boro-Silicate Glasses: Insight into Chemical Environment and Structure
Fluorine incorporation into silicate glasses is important for technical fields as diverse as
geophysics, extractive metallurgy, reconstructive dentistry, optical devices, and radioactive …
geophysics, extractive metallurgy, reconstructive dentistry, optical devices, and radioactive …
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 …
Origin of NMR shielding in fluorides
R Laskowski, P Blaha - Physical Review B—Condensed Matter and Materials …, 2012 - APS
In this work, we analyze in detail the relation between electronic structure and fluorine
nuclear magnetic resonance (NMR) shielding in a series of solid state alkali fluorides (LiF …
nuclear magnetic resonance (NMR) shielding in a series of solid state alkali fluorides (LiF …
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 …