New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

2010 ◽  
Vol 22 (19) ◽  
pp. 5644-5652 ◽  
Author(s):  
Alfonso Pedone ◽  
Thibault Charpentier ◽  
Gianluca Malavasi ◽  
Maria Cristina Menziani
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Atomic Structure ◽  
First Principles ◽  
Solid State Nmr ◽  
Solid State Nmr Spectroscopy ◽  
45S5 Bioglass

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

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

Characterisation of Germanium Monohalides by Solid-State NMR Spectroscopy and First Principles Quantum Chemical Calculations

2013 ◽  
Vol 66 (10) ◽  
pp. 1202 ◽  
Author(s):  
Margaret A. Hanson ◽  
Andreas Schnepf ◽  
Victor V. Terskikh ◽  
Yining Huang ◽  
Kim M. Baines
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Solid State Nmr Spectroscopy ◽  
Amorphous Nature ◽  
Solid State Structures

Germanium(i) monohalides are useful starting materials to synthesise small, well defined germanium nanoclusters. However, due to the amorphous nature of solid GeBr and GeCl, details of their solid-state structures remain largely unknown. We investigate the arrangement within these novel binary materials using 35Cl, 79Br, and 73Ge solid-state NMR spectroscopy at 21.1 T and first principles quantum chemical calculations in order to suggest a possible model for the structure.

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