Grafting trimethylaluminum and its halogen derivatives on silica: general trends for 27Al SS-NMR response from first principles calculations

2015 ◽  
Vol 17 (40) ◽  
pp. 26937-26945 ◽  
Author(s):  
Rachel Nathaniel Kerber ◽  
Torsten Kerber ◽  
Xavier Rozanska ◽  
Françoise Delbecq ◽  
Philippe Sautet
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Nmr Spectrum ◽  
Halogen Compounds

27Al solid-state NMR spectrum and parameters for various types of Al monomeric and dimeric alkyl and halogen compounds grafted on silica are interpreted based on the trends obtained from 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 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.

scholarly journals Phase Distribution, Composition, and Disorder in Y2(Hf,Sn)2O7 Ceramics: Insights from Solid-State NMR Spectroscopy and First-Principles Calculations

2020 ◽  
Vol 124 (31) ◽  
pp. 17073-17084 ◽  
Author(s):  
Robert F. Moran ◽  
Arantxa Fernandes ◽  
Daniel M. Dawson ◽  
Scott Sneddon ◽  
Amy S. Gandy ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
Phase Distribution ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Distribution Composition

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

Bulk Chemical Shifts in Hydrogen-Bonded Systems from First-Principles Calculations and Solid-State-NMR

2006 ◽  
Vol 110 (46) ◽  
pp. 23204-23210 ◽  
Author(s):  
J. Schmidt ◽  
A. Hoffmann ◽  
H. W. Spiess ◽  
D. Sebastiani
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
First Principles Calculations ◽  
Bulk Chemical ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

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

Observation of “hidden” magnesium: First-principles calculations and 25Mg solid-state NMR of enstatite

2011 ◽  
Vol 40 (2) ◽  
pp. 91-99 ◽  
Author(s):  
John M. Griffin ◽  
Andrew J. Berry ◽  
Sharon E. Ashbrook
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations

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).

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