New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

2012 ◽  
Vol 24 (15) ◽  
pp. 2880-2893 ◽  
Author(s):  
Frédérique Pourpoint ◽  
Xiao Hua ◽  
Derek S. Middlemiss ◽  
Paul Adamson ◽  
Da Wang ◽  
...  
Keyword(s):  
Distribution Function ◽  
Solid State ◽  
First Principles ◽  
Electronic Structures ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
First Principles Calculations

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 8895-8902 ◽  
Author(s):  
E.-E. Bendeif ◽  
A. Gansmuller ◽  
K.-Y. Hsieh ◽  
S. Pillet ◽  
Th. Woike ◽  
...  
Keyword(s):  
Distribution Function ◽  
Solid State ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structural Characterisation ◽  
Atomic Pair Distribution Function ◽  
X Ray Scattering ◽  
Atomic Pair

Total X-ray scattering coupled to atomic pair distribution function analysis (PDF) and solid state NMR allowed the identification and structural characterisation of isolated molecules and nanocrystals of sodium nitroprusside confined in mesoporous silica.

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
First Principles ◽  
Solid State Nmr ◽  
Polar Phase ◽  
First Principles Calculations

scholarly journals High Field33S Solid State NMR and First-Principles Calculations in Potassium Sulfates

2010 ◽  
Vol 114 (1) ◽  
pp. 309-316 ◽  
Author(s):  
Igor Moudrakovski ◽  
Stephen Lang ◽  
Serguei Patchkovskii ◽  
John Ripmeester
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations

scholarly journals Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR

2015 ◽  
Vol 71 (a1) ◽  
pp. s383-s384
Author(s):  
Dominik Schaniel ◽  
El-Eulmi Bendeif ◽  
Axel Gansmuller ◽  
Kuan-Ying Hsieh ◽  
Sebastien Pillet ◽  
...  
Keyword(s):  
Distribution Function ◽  
Solid State ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
Function Analysis

17O Solid-State NMR and First-Principles Calculations of Sodium Trimetaphosphate (Na3P3O9), Tripolyphosphate (Na5P3O10), and Pyrophosphate (Na4P2O7)

2008 ◽  
Vol 47 (16) ◽  
pp. 7327-7337 ◽  
Author(s):  
Filipe Vasconcelos ◽  
Sylvain Cristol ◽  
Jean-Francois Paul ◽  
Grégory Tricot ◽  
Jean-Paul Amoureux ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Sodium Trimetaphosphate
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