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• W2085382819 endingPage "7750" @default.
• W2085382819 startingPage "7745" @default.
• W2085382819 abstract "Standard density functional theory calculations with a continuous model of solvation as well as Car-Parrinello molecular dynamics simulations with explicit solvent molecules are carried out to analyze the effect of the pH of the solution on the coordination sphere of the W (VI) ion. Both methodologies agree in predicting an expansion of the coordination sphere of the W (VI) ion upon a decrease in the pH. Continuous solvation models, however, are unable to predict as stable some structural isomers of a hydrated hydrogentungstate anion and tungstic acid." @default.
• W2085382819 created "2016-06-24" @default.
• W2085382819 creator A5006581201 @default.
• W2085382819 creator A5056756074 @default.
• W2085382819 creator A5088235578 @default.
• W2085382819 date "2008-08-07" @default.
• W2085382819 modified "2023-10-16" @default.
• W2085382819 title "Hydration of Hydrogentungstate Anions at Different pH Conditions: A Car−Parrinello Molecular Dynamics Study" @default.
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• W2085382819 doi "https://doi.org/10.1021/ic8007766" @default.
• W2085382819 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18683922" @default.
• W2085382819 hasPublicationYear "2008" @default.
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