Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales:	Qu, Fangfang, Lin, Lei, He, Yong, Nie, Pengcheng, Cai, Chengyong, Dong, Tao, Pan, Yi, Tang, Yu, Luo, Shaoming
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100053/ https://www.ncbi.nlm.nih.gov/pubmed/30004436 http://dx.doi.org/10.3390/molecules23071607

Ejemplares similares

High-Precision Automatic Identification of Fentanyl-Related Drugs by Terahertz Spectroscopy with Molecular Dynamics Simulation and Spectral Similarity Mapping
por: Qu, Fangfang, et al.
Publicado: (2022)

Trace Identification and Visualization of Multiple Benzimidazole Pesticide Residues on Toona sinensis Leaves Using Terahertz Imaging Combined with Deep Learning
por: Nie, Pengcheng, et al.
Publicado: (2021)

Calculated Terahertz Spectra of Glycine Oligopeptide Solutions Confined in Carbon Nanotubes
por: Ling, Dongxiong, et al.
Publicado: (2019)

Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory
por: Magomedov, Kurban E., et al.
Publicado: (2022)

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations
por: Nolasco, Mariela M., et al.
Publicado: (2020)

Pharmaceutical Cocrystals of Ethenzamide: Molecular Structure Analysis Based on Vibrational Spectra and DFT Calculations
por: Wan, Mei, et al.
Publicado: (2022)

Detection of Water Content in Rapeseed Leaves Using Terahertz Spectroscopy
por: Nie, Pengcheng, et al.
Publicado: (2017)

Terahertz spectra of proteinuria and non-proteinuria
por: Xue, Zhenrui, et al.
Publicado: (2023)

A combined study on structures and vibrational spectra of the antiviral rimantadine using SQMFF and DFT calculations
por: Iramain, Maximiliano A., et al.
Publicado: (2022)

All-Dielectric Terahertz Plasmonic Metamaterial Absorbers and High-Sensitivity Sensing
por: Wang, Yue, et al.
Publicado: (2019)

Mesoionic tetrazolium-5-aminides: Synthesis, molecular and crystal structures, UV–vis spectra, and DFT calculations
por: Budevich, Vladislav A, et al.
Publicado: (2021)

Relativistic DFT Calculations of Cadmium and Selenium Solid-State NMR Spectra of CdSe Nanocrystal Surfaces
por: Biswas, Rana, et al.
Publicado: (2023)

NMR and DFT investigations of structure of colchicine in various solvents including density functional theory calculations
por: Pierens, Gregory K., et al.
Publicado: (2017)

Progress in application of terahertz time-domain spectroscopy for pharmaceutical analyses
por: Huang, Shuteng, et al.
Publicado: (2023)

Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
por: Chruszcz-Lipska, Katarzyna, et al.
Publicado: (2023)

Relative Populations and IR Spectra of Cu(38) Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations
por: Buelna-García, Carlos Emiliano, et al.
Publicado: (2022)

Terahertz Photoconductivity Spectra of Electrodeposited Thin Bi Films
por: Nevinskas, Ignas, et al.
Publicado: (2021)

Rapid Determination of Thiabendazole Pesticides in Rape by Surface Enhanced Raman Spectroscopy
por: Lin, Lei, et al.
Publicado: (2018)

Cancellation between auto- and mutual correlation contributions of protein/water dynamics in terahertz time-domain spectra
por: Joti, Yasumasa, et al.
Publicado: (2019)

Mitigating the effects of granular scattering using cepstrum analysis in terahertz time-domain spectral imaging
por: Osman, Omar B., et al.
Publicado: (2019)

Terahertz Spectral Properties of 5-Substituted Uracils
por: Li, Kaixuan, et al.
Publicado: (2021)

Analytical Gas Sensing in the Terahertz Spectral Range
por: Abina, Andreja, et al.
Publicado: (2023)

Density Functional Theory Analysis of Deltamethrin and Its Determination in Strawberry by Surface Enhanced Raman Spectroscopy
por: Dong, Tao, et al.
Publicado: (2018)

Large scale dataset of real space electronic charge density of cubic inorganic materials from density functional theory (DFT) calculations
por: Wang, Fancy Qian, et al.
Publicado: (2022)

Experimental Detection and Simulation of Terahertz Spectra of Aqueous L-Arginine
por: Hou, Lei, et al.
Publicado: (2022)

Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV–Vis spectra with DFT calculations
por: Hidalgo, José Ruiz, et al.
Publicado: (2020)

Density Detection of Aligned Nanowire Arrays Using Terahertz Time-Domain Spectroscopy
por: Xiang, Wenfeng, et al.
Publicado: (2016)

Spectrally intense terahertz source based on triangular Selenium
por: Shalaby, Mostafa, et al.
Publicado: (2015)

Terahertz Portable Handheld Spectral Reflection (PHASR) Scanner
por: HARRIS, ZACHERY B., et al.
Publicado: (2020)

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
por: Muniz-Miranda, Francesco, et al.
Publicado: (2022)

DFT study of the effect of substituents on the absorption and emission spectra of Indigo
por: Cervantes-Navarro, Francisco, et al.
Publicado: (2012)

DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II
por: Cao, Jing-Wen, et al.
Publicado: (2019)

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
por: Jebasingh Kores, J., et al.
Publicado: (2021)

Terahertz and infrared characteristic absorption spectra of aqueous glucose and fructose solutions
por: Song, Chao, et al.
Publicado: (2018)

Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
por: Wang, Chun-Hung, et al.
Publicado: (2021)

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations
por: Ribeiro-Claro, Paulo J. A., et al.
Publicado: (2021)

Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives
por: Ganesh, Damarla, et al.
Publicado: (2020)

A study of plant growth regulators detection based on terahertz time-domain spectroscopy and density functional theory
por: Du, Xiaoxue, et al.
Publicado: (2021)

Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials
por: Napiórkowska, Ewa, et al.
Publicado: (2023)

Novel edaravone-based azo dyes: efficient synthesis, characterization, antibacterial activity, DFT calculations and comprehensive investigation of the solvent effect on the absorption spectra
por: Davasaz Rabbani, Mohammad Amin, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_mqfbne0j3ttbq233s98rsptk6v