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QuadFit-a new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters
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Kemp, Thomas F. and Smith, Mark E. (2009) QuadFit-a new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters. Solid State Nuclear Magnetic Resonance, Vol.35 (No.4). pp. 243-252. doi:10.1016/j.ssnmr.2008.12.003 ISSN 0926-2040.
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Official URL: http://dx.doi.org/10.1016/j.ssnmr.2008.12.003
Abstract
A new Java computer program called QuadFit has been written to simulate NMR line shapes from solid materials. The program takes into account the major interactions, with a key feature that distributions of isotropic chemical shift and quadrupolar interaction parameters can be calculated, which are often encountered in amorphous and disordered materials. The quadrupolar interaction can be simulated for all the transitions for both half-integer and integer spins. The utility of the program is demonstrated with examples of Al-27 (nuclear spin I = 5/2) in an atomically disordered aluminoborate mullite, Cu-65 (I = 3/2) in CuInSe2 and B-10 (I = 3) in amorphous B2O3. The program has good cross-platform compatibility and is written for high stability. The program has been designed with an easy to use graphical interface. It can be run efficiently on any reasonably powerful PC and is freely available from the Warwick website (http://go.warwick.ac.uk/quadfit).
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Administration > University Executive Office Faculty of Science, Engineering and Medicine > Science > Physics |
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| Journal or Publication Title: | Solid State Nuclear Magnetic Resonance | ||||
| Publisher: | Academic Press | ||||
| ISSN: | 0926-2040 | ||||
| Official Date: | July 2009 | ||||
| Dates: |
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| Volume: | Vol.35 | ||||
| Number: | No.4 | ||||
| Number of Pages: | 10 | ||||
| Page Range: | pp. 243-252 | ||||
| DOI: | 10.1016/j.ssnmr.2008.12.003 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), University of Warwick |
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