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.Volume:
126
Language:
english
Journal:
Journal of the American Chemical Society
DOI:
10.1021/ja0490830
Date:
October, 2004
File:
PDF, 162 KB
english, 2004