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An X-ray Spectral Study of the Electronic Structure of Uranyl Fluoride UO2F2

โœ Scribed by I. O. Utkin; Yu. A. Teterin; V. A. Terekhov; M. V. Ryzhkov; A. Yu. Teterin; L. Vukvcevic

Book ID
106510906
Publisher
Springer
Year
2005
Tongue
English
Weight
157 KB
Volume
47
Category
Article
ISSN
1066-3622

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QM/MM study of aqueous solvation of the
QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex
โœ Ivan Infante; Lucas Visscher ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 146 KB ๐Ÿ‘ 1 views

## Abstract The aqueous solvation of the uranylfluoride complex [UO~2~F] was studied using full quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methods. Inclusion of a complete first solvation shell was found necessary to reproduce the experimentally observed heptacoordination of ura