scholarly journals A study of plant growth regulators detection based on terahertz time-domain spectroscopy and density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (46) ◽  
pp. 28898-28907
Author(s):  
Xiaoxue Du ◽  
Yafei Wang ◽  
Xiaodong Zhang ◽  
Guoxin Ma ◽  
Yong Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Quantitative Detection ◽  
Label Free ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Qualitative And Quantitative ◽  
Terahertz Technology ◽  
Non Destructive

Terahertz technology is receiving increasing attention for its use as an efficient non-destructive, non-contact and label-free optical method for qualitative and quantitative detection.

Study on the Terahertz Time Domain Spectrum of P-Chloroaniline

2012 ◽  
Vol 441 ◽  
pp. 741-745
Author(s):  
Si Chen ◽  
Chao Yan ◽  
Bin Luo ◽  
Bin Yang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Time Domain ◽  
Azo Dye ◽  
Density Functional ◽  
Phonon Mode ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Bonding Force ◽  
The Density Functional Theory

P-chloroaniline is one of the most important azo dye intermediates. It is a highly desired research on the identification of P-chloroaniline. Terahertz time domain spectroscopy (THz-TDS) is sensitive to the molecule structure of compound. In this paper, the spectra of P-chloroaniline located at the region from 0.1 to 3 THz were tested by THz-TDS system, and then the geometry structure of p-chloroaniline at the range of 0 THz to 10 THz was optimized, resonance frequency was calculated by Gussian03 software based on the density functional theory (DFT). The results showed that the absorbance peaks at 1.96 THz and 2.20 THz were caused by the hydrogen bonding force or crystal phonon mode, and suggested that it is feasible to identify P-chloroaniline by THz-TDS, which is of great value to the examination of banned azo dyes in the future.

scholarly journals Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

2018 ◽  
Vol 211 ◽  
pp. 425-439 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Johanna Kölbel ◽  
Qi Li ◽  
J. Axel Zeitler
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Time Domain ◽  
Density Functional ◽  
Molecular Crystals ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Dynamics Simulations ◽  
Transformation Processes

Experimental terahertz time-domain spectroscopy and theoretical solid-state ab initio density functional theory and molecular dynamics simulations are used to elucidate the structures, dynamics, and phase transformation processes of molecular crystals undergoing a solid-state order–disorder transition.

An O(N) Time-Domain Method for Time-Dependent Density Functional Theory

2009 ◽  
Author(s):  
Chi Yung Yam ◽  
Fan Wang ◽  
GuanHua Chen ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Time Domain Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Domain Method ◽  
Dependent Density

scholarly journals Qualitative and quantitative detection of liver injury with terahertz time-domain spectroscopy

2020 ◽  
Vol 11 (2) ◽  
pp. 982 ◽  
Author(s):  
Yuqi Cao ◽  
Pingjie Huang ◽  
Jiani Chen ◽  
Weiting Ge ◽  
Dibo Hou ◽  
...  
Keyword(s):  
Liver Injury ◽  
Time Domain ◽  
Quantitative Detection ◽  
Terahertz Time Domain Spectroscopy ◽  
Time Domain Spectroscopy ◽  
Qualitative And Quantitative

Raman Spectra of SF6 Decomposed Characteristic Products Based on Density Functional Theory

2021 ◽  
Vol 16 (2) ◽  
pp. 201-207
Author(s):  
Zhen-Yu Zhang ◽  
Xue-Dong Zhang ◽  
Wen-Hua Fu ◽  
Han-Bing Yan ◽  
Feng-Chun Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectrum ◽  
Density Functional ◽  
High Efficiency ◽  
Normal Operation ◽  
Quantitative Detection ◽  
Product Analysis ◽  
Functional Theory ◽  
Decomposition Products ◽  
B3lyp Functional

SF6 decomposition product analysis is one of the most convenient and efficient methods to diagnose the potential faults of SF6 insulated electric equipment in the early stage. Based on SF6 decomposition characteristic gas analysis, the operation state of SF6 insulated power equipment can be judged by on-line monitoring, so as to ensure its normal operation. Raman spectrum analysis technology can realize the nondestructive detection of gas samples with a single wavelength laser. It has excellent applicability and high efficiency for the detection of SF6 decomposition characteristic components. In this paper, molecular configurations of CF4, CO, H2S, SO2 were obtained by B3LYP functional that based on density functional theory (DFT), and the Raman frequency and intensity characteristics were calculated by 6-31G (2df, p) basis group. The results were compared with National Institute of Standards and Technology (NIST) standard frequencies and it was found that the optimized configuration has no virtual frequency. The characteristic peaks of CO, CF4, SO2 and H2S that were identified by Raman spectrum are respectively 2221.11, 908.97, 1175.24 and 2688.82 cm-1, which are basically consistent with the corresponding NIST standard values. This study not only shows that the Raman spectrum of SF6 decomposition products calculated by B3LYP functional function is reliable, but provides a reference for the quantitative detection of SF6 decomposition products based on Raman spectrum.

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