Spectral Characterization and Molecular Dynamics Simulation of Pesticides Based on Terahertz Time-Domain Spectra Analyses and Density Functional Theory (DFT) Calculations

Spectral Characterization and Molecular Dynamics Simulation of Pesticides Based on Terahertz Time-Domain Spectra Analyses and Density Functional Theory (DFT) Calculations

This work provides the experimental and theoretical fundamentals for detecting the molecular fingerprints of six kinds of pesticides by using terahertz (THz) time-domain spectroscopy (THz-TDS). The spectra of absorption coefficient and refractive index of the pesticides, chlorpyrifos, fipronil, carb...

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Bibliographic Details
Main Authors: Fangfang Qu, Lei Lin, Yong He, Pengcheng Nie, Chengyong Cai, Tao Dong, Yi Pan, Yu Tang, Shaoming Luo
Format: Article
Language:English
Published: MDPI AG 2018-07-01
Series:Molecules
Subjects:
terahertz time-domain spectroscopy
wavelet threshold de-noising
spectral baseline correction
density functional theory
pesticides
molecular dynamics simulations
Online Access:http://www.mdpi.com/1420-3049/23/7/1607

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