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First principles NMR calculations by fragmentation

Authors :
Lee, Adrian M.
Bettens, Ryan P.A.
Source :
Journal of Physical Chemistry A. June 14, 2007, Vol. 111 Issue 23, 5111-5115
Publication Year :
2007

Abstract

First principles NMR calculations of the nuclear magnetic shielding tensor were performed. It is shown that by utilizing the fragmentation approach molecular property for a large class of molecules allows construction of a database of molecular fragments that could be used in NMR characterization of molecules.

Details

Language :
English
ISSN :
10895639
Volume :
111
Issue :
23
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.167370592