## COMP 205 |

Fourier transforms of autocorrelation functions are typically used to calculate spectra and transport properties, but require oscillations periodic in time (a stationary time series). The time-scale relation revealed by a wavelet transform (WT), on the other hand, gives a relation between time and pseudo-frequency that may be used to calculate vibrational frequencies from dynamics trajectories. This contribution illustrates the potential of wavelet transforms by calculating vibrational frequencies for HONO and detecting the molecule's trans-cis conformational change in ab initio molecular dynamics simulations. Thus, the WT shows potential for giving new insights into non-stationary time series frequently encountered in chemistry and physics. |

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster
Sci-Mix
Division of Computers in Chemistry |