First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view
C Bonhomme, C Gervais, F Babonneau… - Chemical …, 2012 - ACS Publications
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
T Charpentier - Solid state nuclear magnetic resonance, 2011 - Elsevier
In 2001, Mauri and Pickard introduced the gauge including projected augmented wave
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
Highly efficient broadband yellow phosphor based on zero-dimensional tin mixed-halide perovskite
Organic–inorganic hybrid metal halide perovskites have emerged as a highly promising
class of light emitters, which can be used as phosphors for optically pumped white light …
class of light emitters, which can be used as phosphors for optically pumped white light …
Magnesium incorporation into hydroxyapatite
The incorporation of Mg in hydroxyapatite (HA) was investigated using multinuclear solid
state NMR, X-ray absorption spectroscopy (XAS) and computational modeling. High …
state NMR, X-ray absorption spectroscopy (XAS) and computational modeling. High …
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 …
Solid-State Photo-NMR Study on Light-Induced Nitrosyl Linkage Isomers Uncovers Their Structural, Electronic, and Diamagnetic Nature
A Gansmuller, AA Mikhailov, GA Kostin… - Analytical …, 2022 - ACS Publications
A light-induced linkage NO isomer (MS1) in trans-[Ru (15NO)(py) 419F](ClO4) 2 is detected
and measured for the first time by solid-state MAS NMR. Chemical shift tensors of 15N and …
and measured for the first time by solid-state MAS NMR. Chemical shift tensors of 15N and …
Nuclear Quadrupolar Resonance Structural Characterization of Halide Perovskites and Perovskitoids: A Roadmap from Electronic Structure Calculations for Lead …
Metal halide perovskites, including some of their related perovskitoid structures, form a
semiconductor class of their own, which is arousing ever-growing interest from the scientific …
semiconductor class of their own, which is arousing ever-growing interest from the scientific …
Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First …
Weak hydrogen bonds are increasingly hypothesized to play key roles in a wide range of
chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic …
chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic …
Recent progress in solid‐state nuclear magnetic resonance of half‐integer spin low‐γ quadrupolar nuclei applied to inorganic materials
ME Smith - Magnetic Resonance in Chemistry, 2021 - Wiley Online Library
An overview is presented of recent progress in the solid‐state nuclear magnetic resonance
(NMR) observation of low‐γ nuclei, with a focus on applications to inorganic materials. The …
(NMR) observation of low‐γ nuclei, with a focus on applications to inorganic materials. The …
Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations
N Folliet, C Roiland, S Bégu, A Aubert… - Journal of the …, 2011 - ACS Publications
In the context of nanomedicine, liposils (lipo somes and sil ica) have a strong potential for
drug storage and release schemes: such materials combine the intrinsic properties of …
drug storage and release schemes: such materials combine the intrinsic properties of …