A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster – Implications for the hydrophobic effect
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چکیده
منابع مشابه
the effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test
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Water plays a central role in the structures and properties of biomolecules--proteins, nucleic acids, and membranes--and in their interactions with ligands and drugs. Over the past half century, our understanding of water has been advanced significantly owing to theoretical and computational modeling. However, like the blind men and the elephant, different models describe different aspects of w...
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An inversion procedure is used to obtain from the extended principle of corresponding - states the pair interaction potentials for argon, krypton and its mixture over a tetnperature range from absolute zero to the onset of ionization. The experimentally-reduced viscosity collision integrals obtained from the corresponding - states correlation have been inverted directly to give the reduced...
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15 صفحه اولReduced water density at hydrophobic surfaces: effect of dissolved gases.
Here, direct noninvasive neutron reflectivity measurements reveal the presence of a reduced (deuterated) water density region, with a sigmoidal density profile at the hydrophobic silane-water interface that depends on the type and concentration of dissolved gases in the water. Removal of dissolved gases decreases the width of the reduced water density region, and their reintroduction leads to i...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2012
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2011.11.022