scholarly journals Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

2017 ◽  
Vol 139 (21) ◽  
pp. 7273-7286 ◽  
Author(s):  
Joshua M. Stratford ◽  
Martin Mayo ◽  
Phoebe K. Allan ◽  
Oliver Pecher ◽  
Olaf J. Borkiewicz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Solid State ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Functional Theory ◽  
Sodium Storage

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory

2007 ◽  
Vol 19 (16) ◽  
pp. 4037-4042 ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

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 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

scholarly journals A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8823 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Alberth Lari ◽  
Andrew P. Howes ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Group I
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