First-Principles Calculation of the 17...

First-Principles Calculation of the 17 O NMR Parameters in Ca Oxide and Ca Aluminosilicates:  the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory

Profeta, Mickaël, Benoit, Magali, Mauri, Francesco, Pickard, Chris J.
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Volume:
126
Language:
english
Journal:
Journal of the American Chemical Society
DOI:
10.1021/ja0490830
Date:
October, 2004
File:
PDF, 162 KB
english, 2004
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