scholarly journals Distinguishing between Structural Models of β′-Sialons Using a Combined Solid-State NMR, Powder XRD, and Computational Approach

2019 ◽  
Vol 123 (45) ◽  
pp. 9729-9736
Author(s):  
V. R. Seymour ◽  
M. E. Smith
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Structural Models ◽  
Computational Approach ◽  
Powder Xrd

Quantitative phase analyses of biomedical pyrophosphate-bearing monetite and brushite cements by solid-state NMR and powder XRD

2020 ◽  
Vol 46 (8) ◽  
pp. 11000-11012
Author(s):  
Hua Guo ◽  
Michael Pujari-Palmer ◽  
Yang Yu ◽  
Baltzar Stevensson ◽  
Håkan Engqvist ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
Quantitative Phase

scholarly journals Improved Understanding of Atomic Ordering in Y4SixAl2–xO9–xNx Materials Using a Combined Solid-State NMR and Computational Approach

2020 ◽  
Vol 124 (43) ◽  
pp. 23976-23987
Author(s):  
V. R. Seymour ◽  
J. M. Griffin ◽  
B. E. Griffith ◽  
S. J. Page ◽  
D. Iuga ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Atomic Ordering

Combined Solid-State NMR and Computational Approach for Probing the CO2 Binding Sites in a Porous-Organic Polymer

2017 ◽  
Vol 121 (16) ◽  
pp. 8850-8856 ◽  
Author(s):  
Michele R. Chierotti ◽  
Muhamed Amin ◽  
Youssef S. Hassan ◽  
Rana R. Haikal ◽  
Claudio Garino ◽  
...  
Keyword(s):  
Solid State ◽  
Binding Sites ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Organic Polymer ◽  
Porous Organic Polymer

scholarly journals Measuring multiple 17O–13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach

2020 ◽  
Vol 22 (6) ◽  
pp. 3400-3413 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Kristian E. Barnsley ◽  
Dinu Iuga ◽  
Jonathan R. Yates ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Computational Approach ◽  
Theory Approach ◽  
Functional Theory

A combined multinuclear solid-state NMR and a density functional theory computational approach, with SIMPSON simulations, is evaluated to determine the four heteronuclear 1J(13C,17O) couplings in naphthalaldehydic acid.

scholarly journals Structure Determination of Molecular Solids from Powder X-ray Diffraction Data

2014 ◽  
Vol 70 (a1) ◽  
pp. C1557-C1557
Author(s):  
Kenneth Harris
Keyword(s):  
Solid State ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Structural Information ◽  
Powder Xrd ◽  
Computational Techniques ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray

Structure determination of organic molecular solids from powder X-ray diffraction (XRD) data [1] is nowadays carried out extensively by researchers in both academia and industry, and the development of new methodology in this field has made particularly significant impact in the pharmaceuticals industry within the last 20 years or so. However, although software for carrying out each stage of the procedure for structure determination from powder XRD data is now readily accessible and relatively straightforward to use, it is essential that the results from such structure determination calculations are subjected to careful scrutiny to confirm that the final structure obtained is actually correct. In this regard, it can be particularly advantageous to augment the analysis of the powder XRD data and to assist the scrutiny of the structural results by considering complementary structural information derived from other experimental and computational techniques. Techniques that can be particularly valuable in this regard include solid-state NMR spectroscopy, energy calculations (either on individual molecules or periodic crystal structures), vibrational spectroscopies, and techniques of thermal analysis (e.g. DSC and TGA). The lecture will give an overview of the current "state of the art" in the structure determination of organic materials from powder XRD data, giving emphasis [2,3] to the opportunities to enhance the structure determination process by making use of information derived from other experimental (especially solid-state NMR) and computational techniques. Recent results will be presented, with emphasis on raising issues of relevance to research on pharmaceutical materials.

Structure determination of β-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations

2008 ◽  
pp. 6150 ◽  
Author(s):  
Charlotte Martineau ◽  
Franck Fayon ◽  
Christophe Legein ◽  
Jean-Yves Buzaré ◽  
Monique Body ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd

Unraveling the Hydrogen Bond Network in a Theophylline–Pyridoxine Salt Cocrystal by a Combined X-ray Diffraction, Solid-State NMR, and Computational Approach

2018 ◽  
Vol 18 (4) ◽  
pp. 2225-2233 ◽  
Author(s):  
Federica Rossi ◽  
Paolo Cerreia Vioglio ◽  
Simone Bordignon ◽  
Valeria Giorgio ◽  
Carlo Nervi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Network
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