scholarly journals Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion

2015 ◽  
Vol 137 (11) ◽  
pp. 3867-3876 ◽  
Author(s):  
Gunwoo Kim ◽  
John M. Griffin ◽  
Frédéric Blanc ◽  
Sossina M. Haile ◽  
Clare P. Grey
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Protonic Conductor

scholarly journals Revealing Local Dynamics of the Protonic Conductor CsH(PO3H) by Solid-State NMR Spectroscopy and First-Principles Calculations

2017 ◽  
Vol 121 (50) ◽  
pp. 27830-27838 ◽  
Author(s):  
Gunwoo Kim ◽  
John M. Griffin ◽  
Frédéric Blanc ◽  
David M. Halat ◽  
Sossina M. Haile ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Local Dynamics ◽  
Solid State Nmr Spectroscopy ◽  
Protonic Conductor

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

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

Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations

2014 ◽  
Vol 20 (46) ◽  
pp. 15188-15196 ◽  
Author(s):  
Marie-Alexandra Neouze ◽  
Martin Kronstein ◽  
Marco Litschauer ◽  
Michael Puchberger ◽  
Cristina Coelho ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy

17O and29Si NMR Parameters of MgSiO3Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations

2007 ◽  
Vol 129 (43) ◽  
pp. 13213-13224 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
Andrew J. Berry ◽  
Daniel J. Frost ◽  
Alan Gregorovic ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
High Resolution ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Nmr Parameters

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

2014 ◽  
Vol 125 ◽  
pp. 170-185 ◽  
Author(s):  
Elisa Gambuzzi ◽  
Alfonso Pedone ◽  
Maria Cristina Menziani ◽  
Frédéric Angeli ◽  
Daniel Caurant ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Aluminosilicate Glasses
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