Combining solid-state NMR spectroscopy with first-principles calculations – a guide to 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.

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ChemInform Abstract: Combining Solid-State NMR Spectroscopy with First-Principles Calculations - A Guide to NMR Crystallography

ChemInform ◽

10.1002/chin.201629284 ◽

2016 ◽

Vol 47 (29) ◽

Author(s):

Sharon E. Ashbrook ◽

David McKay

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculations ◽

Solid State Nmr Spectroscopy ◽

Nmr Crystallography

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

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04542 ◽

2020 ◽

Vol 124 (31) ◽

pp. 17073-17084 ◽

Cited By ~ 2

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

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The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

Journal of Materials Chemistry ◽

10.1039/c2jm30890h ◽

2012 ◽

Vol 22 (25) ◽

pp. 12599 ◽

Cited By ~ 67

Author(s):

Alfonso Pedone ◽

Thibault Charpentier ◽

Maria Cristina Menziani

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculations ◽

Bioactive Glasses ◽

Solid State Nmr Spectroscopy

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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

Journal of the American Chemical Society ◽

10.1021/ja3008566 ◽

2012 ◽

Vol 134 (15) ◽

pp. 6767-6775 ◽

Cited By ~ 51

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

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10726 ◽

2019 ◽

Vol 124 (3) ◽

pp. 560-572 ◽

Cited By ~ 1

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

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

Journal of the American Chemical Society ◽

10.1021/jacs.5b00280 ◽

2015 ◽

Vol 137 (11) ◽

pp. 3867-3876 ◽

Cited By ~ 35

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

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

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b09063 ◽

2017 ◽

Vol 121 (50) ◽

pp. 27830-27838 ◽

Cited By ~ 1

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

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Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, 1H, 13C, and 25Mg Solid-State NMR Spectroscopy, and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b01381 ◽

2015 ◽

Vol 119 (14) ◽

pp. 7831-7841 ◽

Cited By ~ 15

Author(s):

Gregor Mali ◽

Julien Trebosc ◽

Charlotte Martineau ◽

Matjaž Mazaj

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Structural Study ◽

First Principles ◽

Solid State Nmr ◽

Metal Organic Frameworks ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Metal Organic

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

Chemistry - A European Journal ◽

10.1002/chem.201403730 ◽

2014 ◽

Vol 20 (46) ◽

pp. 15188-15196 ◽

Cited By ~ 12

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

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

Journal of the American Chemical Society ◽

10.1021/ja074428a ◽

2007 ◽

Vol 129 (43) ◽

pp. 13213-13224 ◽

Cited By ~ 80

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

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