Matches in SemOpenAlex for { <https://semopenalex.org/work/W2893602849> ?p ?o ?g. }
- W2893602849 abstract "The aqueous solvation structure of the Na+ ion is studied both by molecular dynamics (MD) simulations and K-edge X-ray absorption near edge spectroscopy (XANES). We present a systematic study contrasting the differences in the predicted XANES spectra, using molecular configurations generated from classical and quantum MD. Using a set of suitable order parameters, we elucidate how the spectroscopic features are influenced by the local solvation structure around the Na+ ion. Our findings suggest that XANES is sensitive to fluctuations between the first and second solvation shells and can distinguish between classical and quantum interaction representations used to generate molecular ensembles." @default.
- W2893602849 created "2018-10-05" @default.
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- W2893602849 date "2018-09-24" @default.
- W2893602849 modified "2023-10-02" @default.
- W2893602849 title "Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na+" @default.
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- W2893602849 doi "https://doi.org/10.1063/1.5024568" @default.
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