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A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water

✍ Scribed by Hagberg, Daniel; Bednarz, Eugeniusz; Edelstein, Norman M.; Gagliardi, Laura


Book ID
126092591
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
102 KB
Volume
129
Category
Article
ISSN
0002-7863

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## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct