Time-Domain Terahertz Spectroscopy and Solid-State Density Functional Theory Analysis of p-Nitrophenol Polymorphs

On the influence of water on THz vibrational spectral features of molecular crystals

“…7 Despite the progress in the simulations of the solid-state THz response, the calculation of spectral features remains one of the greatest challenges for computational molecular spectroscopy, as no universal approach exists yet. Many different solid-state DFT codes 10,[58][59][60][61] implement the DFT formalism in a different way, putting in doubt the reproducibility of such predictions. 62 Furthermore, any computational strategy for the calculation of phonons in the THz regime suffers from convergence issues.…”