Terahertz Multivariate Spectral Analysis and Molecular Dynamics Simulations of Three Pyrethroid Pesticides

Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate

“…Choice of basis set or pseudo-potential [15,16], density functional [17], DFT package [16] and convergence criteria can all have a dramatic affect on any calculated spectral parameter. This accessibility has a downside and can lead to unsuitable calculations being compared with experiment, for instance it is still commonplace to compare single molecule DFT calculations to THz measurements of crystalline material [18][19][20][21][22][23] which has often been shown to be unsuitable [24].…”

Enhancing Sensitivity and Selectivity in Pesticide Detection: A Review of Cutting‐Edge Techniques

“…Transitioning from the exploration of metamaterial approaches for pesticide detection, our focus now shifts to research emphasizing THz spectral analysis. For instance, Qu et al (2018) analyzed the spectral properties of three permethrin pesticides (deltamethrin, fenvalerate, and beta‐cypermethrin), using THz‐TDS. They employed the wavelet threshold de‐noising technique to address instrument inaccuracies in the THz spectrum, incorporating the spectral baseline correction approach to tackle baseline drift due to high‐frequency absorption.…”

Review of theoretical methods and research aspects for detecting leaf water content using terahertz spectroscopy and imaging

“…The THz frequencies are in the range of 0.1-10 THz (0.03-3 mm). The main parameters related to THz are listed in Table 1. In the electromagnetic spectrum, THz is in the transition region between infrared and millimeter wave, which makes THz has the electronic and optical properties simultaneously [21,2] . Temperature T=hv/k=48 K An abundant of physical and chemical information of the tested materials is contained in the terahertz spectra.…”