Article ID Journal Published Year Pages File Type
5387596 Chemical Physics Letters 2008 6 Pages PDF
Abstract
Born-Oppenheimer molecular dynamics for a phenol molecule in a water cluster is reported. The dynamics of the system illustrates the role played by phenol as an hydrophobic/hydrophylic probe. The HB dynamics related to water-water and phenol-water interactions exhibits some significant differences. The vibrational spectra calculated from the Fourier transform of time correlation functions are compared with experimental information on small phenol-water clusters.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Born-Oppenheimer molecular dynamics of phenol in a water cluster
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