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• W2136178204 abstract "Modeling of water structure at a surface of different adsorbents, as well as an influence of dissolved compounds or co-adsorbates on bound water, is of importance to understand the temperature dependence of the characteristics of bound water, especially at T < 273 K, in comparison with bulk water. 1 H NMR spectra giving useful information on the water structure can be obtained using different ways such as experimental measurements, direct ab initio and density functional theory (DFT) calculations or estimation using semiempirical calculations and appropriate calibration functions. Here, application of the last approach is analyzed with respect to a variety of relatively large hydrated systems. Despite the simplicity of this approach, it gives quantitative characterization of structural features of interfacial water and effects of different co-adsorbates and adsorbent surfaces on bound water." @default.
• W2136178204 created "2016-06-24" @default.
• W2136178204 creator A5026020843 @default.
• W2136178204 date "2013-11-01" @default.
• W2136178204 modified "2023-10-18" @default.
• W2136178204 title "MODELING OF INTERFACIAL BEHAVIOR OF WATER AND ORGANICS" @default.
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• W2136178204 doi "https://doi.org/10.1142/s0219633613500594" @default.
• W2136178204 hasPublicationYear "2013" @default.
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