6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

2010 ◽  
Vol 46 (19) ◽  
pp. 3306 ◽  
Author(s):  
Gregor Mali ◽  
Anton Meden ◽  
Robert Dominko
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations

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.

Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations

2012 ◽  
Vol 116 (6) ◽  
pp. 4273-4286 ◽  
Author(s):  
Martin R. Mitchell ◽  
Diego Carnevale ◽  
Robin Orr ◽  
Karl R. Whittle ◽  
Sharon E. Ashbrook
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations ◽  
Chemical Shielding

119Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores

2011 ◽  
Vol 13 (2) ◽  
pp. 488-497 ◽  
Author(s):  
Martin R. Mitchell ◽  
Simon W. Reader ◽  
Karen E. Johnston ◽  
Chris J. Pickard ◽  
Karl R. Whittle ◽  
...  
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations

Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations

2008 ◽  
Vol 10 (4) ◽  
pp. 600-606 ◽  
Author(s):  
Helen Chappell ◽  
Melinda Duer ◽  
Nicholas Groom ◽  
Chris Pickard ◽  
Paul Bristowe
Keyword(s):  
Nmr Spectroscopy ◽  
Surface Structure ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy

2012 ◽  
Vol 116 (39) ◽  
pp. 20666-20672 ◽  
Author(s):  
Keiji Shimoda ◽  
Aki Yamane ◽  
Takayuki Ichikawa ◽  
Yoshitsugu Kojima
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
First Principles Calculations

Investigation of Silver-Containing Layered Materials and Their Interactions with Primary Amines Using Solid-State109Ag and15N NMR Spectroscopy and First Principles Calculations

2008 ◽  
Vol 47 (23) ◽  
pp. 11245-11256 ◽  
Author(s):  
Hiyam Hamaed ◽  
Andy Y. H. Lo ◽  
Leslie J. May ◽  
Jared M. Taylor ◽  
George H. Shimizu ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
Layered Materials ◽  
Primary Amines ◽  
First Principles Calculations

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

2009 ◽  
Vol 11 (5) ◽  
pp. 1001-1006 ◽  
Author(s):  
Peter J. Byrne ◽  
John E. Warren ◽  
Russell E. Morris ◽  
Sharon E. Ashbrook
Keyword(s):  
First Principles ◽  
Nmr Assignment ◽  
Mas Nmr ◽  
First Principles Calculations
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