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- W4386705000 abstract "We have calculated the theoretical terahertz spectrum of the amino acid l-tyrosine using density functional theory (DFT). We tried two electron density functionals, Perdew–Burke–Ernzerhof (PBE) and PBE-d3. PBE-d3 includes dispersion corrections to build in van der Waals interactions, which play a role in intermolecular bonding. Both DFT models predicted a low-frequency mode that has not been previously reported. We designed an experiment to search for this mode. Using a deliberately thick sample, intense synchrotron radiation, low temperatures, and temperature variation has enabled us to observe a new resonance at 1.79 ±0.01 THz. While the PBE and PBE-d3 spectra are similar and both match the low-energy experimental data, overall the PBE-d3 appears to be slightly superior. Further refinement still of the functional may lead to even better agreement with experiment above 2.4 THz." @default.
- W4386705000 created "2023-09-14" @default.
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- W4386705000 date "2023-09-13" @default.
- W4386705000 modified "2023-10-06" @default.
- W4386705000 title "Theoretical modeling of the terahertz spectrum of <scp>l</scp>-tyrosine leads to experimental verification of previously unobserved vibrational mode" @default.
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- W4386705000 doi "https://doi.org/10.1063/5.0165307" @default.
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