scholarly journals Structural Study of La1–xYxScO3, Combining Neutron Diffraction, Solid-State NMR, and First-Principles DFT Calculations

2013 ◽  
Vol 117 (5) ◽  
pp. 2252-2265 ◽  
Author(s):  
Karen E. Johnston ◽  
Martin R. Mitchell ◽  
Frédéric Blanc ◽  
Philip Lightfoot ◽  
Sharon E. Ashbrook
Keyword(s):  
Solid State ◽  
Neutron Diffraction ◽  
Dft Calculations ◽  
Structural Study ◽  
First Principles ◽  
Solid State Nmr

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.

35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽  
2014 ◽  
Vol 16 (31) ◽  
pp. 7334-7356 ◽  
Author(s):  
Marcel Hildebrand ◽  
Hiyam Hamaed ◽  
Andrew M. Namespetra ◽  
John M. Donohue ◽  
Riqiang Fu ◽  
...  
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Active Pharmaceutical Ingredients ◽  
Structural Prediction ◽  
Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations

2018 ◽  
Vol 297 ◽  
pp. 33-41 ◽  
Author(s):  
S.S. Köcher ◽  
P.P.M. Schleker ◽  
M.F. Graf ◽  
R.-A. Eichel ◽  
K. Reuter ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Reference Scale

scholarly journals Evolution of lithium ordering with (de)-lithiation in β-LiVOPO4: insights through solid-state NMR and first principles DFT calculations

2020 ◽  
Vol 8 (11) ◽  
pp. 5546-5557
Author(s):  
Sylvia Britto ◽  
Ieuan D. Seymour ◽  
David M. Halat ◽  
Marc F. V. Hidalgo ◽  
Carrie Siu ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Metastable Phases

Solid-state NMR combined with DFT calculations are used to characterise metastable phases formed during (electro)chemical lithiation of β-(Li)VOPO4.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties
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