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Calculation of NMR parameters in ionic solids by an improved self-consistent embedded cluster method
Physical Chemistry, Chemical Physics - PCCP
Schmedt auf der Günne, J. Calculation of NMR parameters in ionic solids by an improved selfconsistent embedded cluster method. Phys. Chem. Chem. Phys. 2010, 12, 583-603. -Reproduced by permission of the PCCP Owner Societies Abstract An new embedded cluster method (extended embedded ion method=EEIM) for the calculation of NMR properties in non-conducting crystals is presented. It is similar to the Embedded Ion Method (EIM) 1 in the way of embedding the quantum chemically treated part in andoi:10.1039/b909870d pmid:20066345 fatcat:buhupozjsja6xcaw2dyifhlxae