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

scholarly journals Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids

2013 ◽  
Vol 46 (9) ◽  
pp. 1964-1974 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
Daniel M. Dawson
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Disordered Solids

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

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

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

Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations

2012 ◽  
Vol 134 (15) ◽  
pp. 6767-6775 ◽  
Author(s):  
Rachel Nathaniel Kerber ◽  
Anthony Kermagoret ◽  
Emmanuel Callens ◽  
Pierre Florian ◽  
Dominique Massiot ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
High Field ◽  
Aluminum Surface ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Surface Sites

scholarly journals Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations

2019 ◽  
Vol 124 (3) ◽  
pp. 560-572 ◽  
Author(s):  
Amy L. Webber ◽  
Jonathan R. Yates ◽  
Miri Zilka ◽  
Simone Sturniolo ◽  
Anne-Christine Uldry ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy

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
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