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Electronic Structure: Basic Theory and Practical Methods, by Richard M. Martin

✍ Scribed by Probert, Matt


Book ID
121359751
Publisher
Taylor and Francis Group
Year
2011
Tongue
English
Weight
93 KB
Volume
52
Category
Article
ISSN
0010-7514

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Density functional theory (DFT) calculations of the electronic structure and properties of Fe, Ni, and Cu carbonyls with one and five transition-element atoms are reported, due to their importance in heterogeneous catalysis (especially in Fischer-Tropsch synthesis). The local density approximation (