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A density functional study on the p K a of small polyprotic molecules

โœ Scribed by Baba, Takeshi; Matsui, Toru; Kamiya, Katsumasa; Nakano, Masayoshi; Shigeta, Yasuteru

Book ID
121832928
Publisher
John Wiley and Sons
Year
2014
Tongue
English
Weight
457 KB
Volume
114
Category
Article
ISSN
0020-7608

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A density functional study of small nick
A density functional study of small nickel clusters
โœ M. C. Michelini; R. Pis Diez; A. H. Jubert ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 304 KB ๐Ÿ‘ 2 views

Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra