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Authors
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Montagna, M. ; Spezia, R. ; Bodo, E.
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Title
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Solvation properties of the actinide Ion Th(IV) in DMSO and DMSO:Water mixtures through polarizable molecular dynamics
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Date
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11.09.2017
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Number
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53781
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Abstract
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We studied the solvation of Th4+ in water, dimethyl sulfoxide (DMSO), and their equimolar mixture by using molecular dynamics based on an Amoeba-derived polarizable force field. We performed an extended structural analysis to provide a complete picture of the chemical-physical features of the interaction of Th4+ with both solvents in pure and mixed states. We present computational evidence that water and DMSO participate in the solvation of Th4+ with a slight preference for the latter.
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Publisher
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Inorganic Chemistry
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Wikidata
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Citation
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Inorganic Chemistry 56 (2017) 11929-11937
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DOI
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https://doi.org/10.1021/acs.inorgchem.7b01900
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Tags
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