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- W2109461492 abstract "Better than a Fourier transform? More accurate and more flexible, principal component analysis is introduced as an alternative to Fourier transforming correlation functions to calculate condensed-phase spectra (see picture). Analytical proof and numerical tests illustrate the potential of principal mode analysis for calculating optimal vibrational spectra from quantum-mechanical/molecular-mechanical trajectories. In principal, the method is also appropriate for calculating other spectra and for analyzing Monte Carlo simulations or experimental data." @default.
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- W2109461492 date "2003-11-06" @default.
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- W2109461492 title "Optimal Spectrum Estimation in Statistical Mechanics" @default.
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- W2109461492 doi "https://doi.org/10.1002/cphc.200300750" @default.
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