scholarly journals Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography

ChemPhysChem ◽  
2016 ◽  
Vol 17 (16) ◽  
pp. 2496-2502 ◽  
Author(s):  
Xiaozhou Li ◽  
Lukas Tapmeyer ◽  
Michael Bolte ◽  
Jacco van de Streek
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Nmr Crystallography

scholarly journals Isolated zirconium centres captured from aqueous solution: the structure of zirconium mandelate revealed from NMR crystallography

2020 ◽  
Vol 56 (70) ◽  
pp. 10159-10162
Author(s):  
James M. Crosland ◽  
Emily K. Corlett ◽  
Dave Scapens ◽  
Nathalie Guillou ◽  
Steven P. Brown ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Polycrystalline Sample ◽  
X Ray ◽  
Nmr Crystallography

Zirconium tetramandelate forms from aqueous solution and unusually contains isolated cations; its structure is determined ab initio from a polycrystalline sample using a combined synchrotron X-ray powder diffraction and solid-state NMR approach.

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.

Solid-State NMR at the University of Ottawa

2015 ◽  
Vol 93 (5) ◽  
pp. 485-491
Author(s):  
David L. Bryce
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Materials Characterization ◽  
Canadian Society ◽  
Halogen Bonds ◽  
Biomolecular Nmr ◽  
Non Covalent Interactions ◽  
Nmr Crystallography ◽  
The University ◽  
Covalent Interactions

This article describes some highlights of the research which has been carried out in my laboratory at the University of Ottawa over the period covering 2005 to 2014. My research is in the general areas of solid-state NMR, applications of quantum chemistry, and biomolecular NMR. The format will follow that of my 2014 Canadian Society for Chemistry Keith Laidler Award presentation given in Vancouver in June 2014 at the 97th Canadian Chemistry Conference and Exhibition. Following a brief introduction, I will present some of our most interesting and exciting recent advances according to the following six themes: 1. Fundamental solid-state NMR. 2. Materials characterization and NMR crystallography. 3. Pharmaceuticals and polymorphism. 4. Non-covalent interactions: Halogen bonds. 5. Biomolecular NMR. 6. Software development.

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

ChemInform Abstract: A Solid-State NMR, X-Ray Diffraction, and ab initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters.

ChemInform ◽  
2008 ◽  
Vol 39 (26) ◽  
Author(s):  
Todd M. Alam ◽  
Jacalyn S. Clawson ◽  
Francois Bonhomme ◽  
Steven G. Thoma ◽  
Mark A. Rodriguez ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals A Combined 25 Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH 3 COO) 2  ⋅ nH 2 O (n=0, 1, 4)

ChemPhysChem ◽  
2018 ◽  
Vol 19 (14) ◽  
pp. 1722-1732 ◽  
Author(s):  
Valerie R. Seymour ◽  
Stephen P. Day ◽  
Gudrun Scholz ◽  
Kerstin Scheurell ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Magnesium Acetate ◽  
Structural Differences ◽  
Ab Initio Dft
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