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DFT description of structure and bonding in transition metal oxides

✍ Scribed by E. Broclawik


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
300 KB
Volume
23
Category
Article
ISSN
0920-5861

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DFT investigations of the structure and
✍ Horst BΓΆgel; Sven Tobisch; Thomas Nowak πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 254 KB πŸ‘ 2 views

The structure of ethylene, allyl, and butadiene -complexes with Ni 0 2q Ε½ . and Ni were optimized with density functional theory DFT . The different kinds of coordinative interaction between the olefins and the metal had been discussed for the frontier orbitals of the given symmetry. Both components