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• W4385972912 endingPage "136428" @default.
• W4385972912 startingPage "136428" @default.
• W4385972912 abstract "Terahertz spectroscopy performs as a powerful tool for revealing valuable information on molecular interactions. In recent years, low-frequency terahertz simulation through periodic boundary conditions has proved to be a great success with regard to long-range force and complete noncovalent interaction rather than cluster models or unit cell models. However, quantum chemistry simulation with a limited number of molecules also enables many in-depth and comprehensive analytical methods, therefore, encouraging proving the outcome validity of the cluster models based on quantum chemistry calculation. In this article, we compared the computational results of both periodic boundary conditions and cluster models through solid-state density functional theory, revealing the necessity of a periodic structure in calculating low-frequency terahertz bands, which is instrumental for the selection of computational models for terahertz spectra." @default.
• W4385972912 created "2023-08-19" @default.
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• W4385972912 date "2023-12-01" @default.
• W4385972912 modified "2023-10-14" @default.
• W4385972912 title "Probing low-frequency terahertz calculation: A comparison between periodic boundary conditions and cluster models" @default.
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• W4385972912 doi "https://doi.org/10.1016/j.molstruc.2023.136428" @default.
• W4385972912 hasPublicationYear "2023" @default.
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