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Spectroscopic properties with a combined approach of ab initio molecular dynamics and wavelet analysis

✍ Scribed by Marco Pagliai; Francesco Muniz-Miranda; Gianni Cardini; Roberto Righini; Vincenzo Schettino

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 874 KB
Volume: 993
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2011.02.007

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✦ Synopsis

In order to extract spectroscopic information from trajectories obtained by classical or ab initio molecular dynamics simulations, usually Fourier transforms are employed. In recent years wavelet transforms have been shown to be a valid alternative tool to analyze time-series, due to their capability of localizing a signal both in time and frequency. In this article wavelet transforms are applied for the analysis of Car-Parrinello molecular dynamics simulations to the purpose of time-correlating structural and spectroscopic properties of methyl acetate dissolved in water and methanol. The results demonstrate the possibility of obtaining information that may be of valuable help in the interpretation of time-resolved spectroscopic data.

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