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- W1994937065 abstract "Abstract Interaction energy parameters obtained from molecular dynamics simulations of aqueous solutions of CsF, LiI and NaClO 4 have been employed to calculate OH-vibration frequency shifts by means of the formula given by Buckingham. The calculations reproduce the trends of experimentally observed spectral changes correctly; quantitative deviations are discussed as cooperativity and IR band intensity changes." @default.
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- W1994937065 date "1988-11-01" @default.
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- W1994937065 title "Estimation of the OH-vibrational frequency shifts from MD simulations of aqueous electrolyte solutions" @default.
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- W1994937065 doi "https://doi.org/10.1016/0009-2614(88)80106-4" @default.
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