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Calculation of the vibrations of anionic uranyl halide complexes of the (UO2X2)2−type

✍ Scribed by Fang Ting K'en; A. B. Kovrikov; A. I. Komyak

Publisher
Springer US
Year
1972
Tongue
English
Weight
290 KB
Volume
17
Category
Article
ISSN
0021-9037

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QM/MM study of aqueous solvation of the
QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex
✍ Ivan Infante; Lucas Visscher 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 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