Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8763 ◽  
Author(s):  
Saad Sene ◽  
Boris Bouchevreau ◽  
Charlotte Martineau ◽  
Christel Gervais ◽  
Christian Bonhomme ◽  
...  
Keyword(s):  
Solid State ◽  
Structural Study ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
First Principle ◽  
First Principle Calculations ◽  
Synchrotron Powder Diffraction

The combination of synchrotron powder diffraction and high-resolution solid-state NMR experiments

1991 ◽  
Vol 52 (10) ◽  
pp. 1235-1241 ◽  
Author(s):  
Hermann Gies ◽  
Bernd Marler ◽  
Colin Fyfe ◽  
George Kokotailo ◽  
Y. Feng ◽  
...  
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Synchrotron Powder Diffraction

Proton distribution in Sc-doped BaZrO3: a solid state NMR and first principle calculations analysis

2018 ◽  
Vol 20 (6) ◽  
pp. 4317-4328 ◽  
Author(s):  
Lucienne Buannic ◽  
Luke Sperrin ◽  
Riza Dervişoğlu ◽  
Frédéric Blanc ◽  
Clare P. Grey
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
First Principle ◽  
First Principle Calculations ◽  
Proton Distribution

The complex local protonic distribution and proton–dopant interaction in Sc-substituted BaZrO3 was investigated by coupling solid state NMR experiments to first principle calculations.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

scholarly journals Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

2016 ◽  
Vol 131 ◽  
pp. 364-372 ◽  
Author(s):  
Silke D. Gumbert ◽  
Meike Körbitzer ◽  
Edith Alig ◽  
Martin U. Schmidt ◽  
Michele R. Chierotti ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray
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