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• W2345309489 abstract "The terahertz spectra of triadimefon has been investigated using time-domain THz spectroscopy (THz-TDS) in the range of 0.4~2.0 THz. Calculations of the vibrational modes and intensities are carried out using solid-state density functional theory (DFT) with periodic boundary condition employing the B3LYP and PW91 density functions. Good agreement between the calculated and experimentally measured spectra has been achieved where isolated-molecule calculations fail to reproduce the observed spectral characters. These simulations reveal that the solid-state DFT calculations provide high quality structural and spectral reproductions. All the experimental THz absorption peaks are assigned utilizing the PW91 and BLYP method." @default.
• W2345309489 created "2016-06-24" @default.
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• W2345309489 date "2016-05-10" @default.
• W2345309489 modified "2023-10-03" @default.
• W2345309489 title "The terahertz spectroscopic investigation and vibration analysis of triadimefon" @default.
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• W2345309489 doi "https://doi.org/10.1117/12.2230724" @default.
• W2345309489 hasPublicationYear "2016" @default.
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