ChemInform Abstract: Using17O Solid-State NMR and First Principles Calculation to Characterize Structure and Dynamics in Inorganic Framework Materials

ChemInform ◽  
2008 ◽  
Vol 39 (28) ◽  
Author(s):  
Anne Soleilhavoup ◽  
Matthew R. Hampson ◽  
Stewart J. Clark ◽  
John S. O. Evans ◽  
Paul Hodgkinson
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculation ◽  
Framework Materials ◽  
Structure And Dynamics ◽  
Inorganic Framework

Using17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials

2007 ◽  
Vol 45 (S1) ◽  
pp. S144-S155 ◽  
Author(s):  
Anne Soleilhavoup ◽  
Matthew R. Hampson ◽  
Stewart J. Clark ◽  
John S. O. Evans ◽  
Paul Hodgkinson
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculation ◽  
Framework Materials ◽  
Structure And Dynamics ◽  
Inorganic Framework

First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)

2021 ◽  
Vol 23 (1) ◽  
pp. 470-486
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
First Principles Calculation ◽  
Magic Angle ◽  
First Principles Calculations ◽  
Nuclear Magnetic Resonance Spectra ◽  
Angle Spinning ◽  
Rhombohedral Boron

This study reports on solid-state nuclear magnetic resonance spectra under magic angle spinning conditions of the rhombohedral structures α-B and B12P2 together with parameter sets from first principles calculations on α-B and B12X2 (X = P, As, O).

scholarly journals First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds II: the orthorhombic phases MgB7 and MgB12C2 and the boron modification γ-B28

2021 ◽  
Vol 23 (6) ◽  
pp. 3883-3897
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculation ◽  
Nmr Parameters ◽  
Boron Modification

After referencing 11B NMR spectra for molecular icosahedral boranes and the subsequent transfer to boron-rich borides of the α-rB12 type, we show that NMR spectra of borides with four or five symmetry-independent boron atoms can also be calculated.

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

2007 ◽  
Vol 9 (19) ◽  
pp. 2389 ◽  
Author(s):  
Andrew J. Robbins ◽  
William T. K. Ng ◽  
Dominik Jochym ◽  
Thomas W. Keal ◽  
Stewart J. Clark ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculation ◽  
19F Nmr

scholarly journals Structure and dynamics from solid-state NMR spectroscopy

Structure ◽  
1994 ◽  
Vol 2 (8) ◽  
pp. 699-701 ◽  
Author(s):  
RR Ketchem ◽  
W Hu ◽  
F Tian ◽  
TA Cross
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Solid State Nmr Spectroscopy ◽  
Structure And Dynamics

Structure and Dynamics of LiPON and NaPON Oxynitride Phosphate Glasses by Solid-State NMR

2021 ◽  
Vol 125 (7) ◽  
pp. 4077-4085
Author(s):  
Francisco Muñoz ◽  
Jinjun Ren ◽  
Leo van Wüllen ◽  
Tongyao Zhao ◽  
Holger Kirchhain ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Phosphate Glasses ◽  
Structure And Dynamics

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
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