Kang Li

Terahertz spectral analysis of nicotinamide: A comparative study of density functional theory and first-principles molecular dynamics.

Density functional theory (DFT) is widely used in the terahertz spectral analysis of organic molecules; however, its inherent 0 K harmonic approximation cannot capture atomic thermal fluctuations and lattice anharmonicity, leading to significant discrepancies between theoretical and experimental spectra. In this study,...