Refining crystal structures using 13C NMR chemical shift tensors as a target function

CrystEngComm ◽  
2021 ◽  
Author(s):  
Luther Wang ◽  
Joshua D Hartman ◽  
James K Harper
Keyword(s):  
Monte Carlo ◽  
Chemical Shift ◽  
Crystal Structures ◽  
13C Nmr ◽  
Target Function ◽  
Monte Carlo Sampling ◽  
Sampling Procedure ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors ◽  
Step Process

A two-step process is described for refining crystal structures from any source. This approach employs an initial lattice-including DFT relaxation step followed by a Monte Carlo sampling procedure to create...

Relationship of 13C NMR chemical shift tensors to diffraction structures

1995 ◽  
Vol 51 (4) ◽  
pp. 540-546 ◽  
Author(s):  
D. M. Grant ◽  
F. Liu ◽  
R. J. Iuliucci ◽  
C. G. Phung ◽  
J. C. Facelli ◽  
...  
Keyword(s):  
Chemical Shift ◽  
13C Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors ◽  
Relationship Of

13C NMR chemical shift tensors of metal carbonyls

1983 ◽  
Vol 78 (9) ◽  
pp. 5384-5392 ◽  
Author(s):  
James W. Gleeson ◽  
Robert W. Vaughan
Keyword(s):  
Chemical Shift ◽  
13C Nmr ◽  
Metal Carbonyls ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

scholarly journals Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Luther Wang ◽  
Alexander B. Elliott ◽  
Sean D. Moore ◽  
Gregory J. O. Beran ◽  
Joshua D. Hartman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors
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