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vibrational emission features dominating the spectra of entire galaxies. Anharmonic spectra for PAHs can be calculated using 2nd order Vibrational Perturbation Theory on Density Functional Theory derived
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quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface
Searches related to density functional theory dft
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