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• W2810962562 endingPage "6242" @default.
• W2810962562 startingPage "6236" @default.
• W2810962562 abstract "Samples of energetic material TEX (C6H6N4O8) are studied using Raman spectroscopy and X-ray diffraction (XRD) up to 27 GPa pressure. There are clear changes in the Raman spectra and XRD patterns around 2 GPa related to a conformational change in the TEX molecule, and a phase transformation above 11 GPa. The molecular structures and vibrational frequencies of TEX are calculated by density functional theory based Gaussian 09W and CASTEP programs. The computed frequencies compare well with Raman spectroscopic results. Mode assignments are carried out using the vibrational energy distribution analysis program and are also visualized in the Materials Studio package. Raman spectra of the high pressure phases indicate that the sensitivity of these phases is more than that of the ambient phase." @default.
• W2810962562 created "2018-07-10" @default.
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• W2810962562 date "2018-06-27" @default.
• W2810962562 modified "2023-09-23" @default.
• W2810962562 title "New High Pressure Phases of Energetic Material TEX: Evidence from Raman Spectroscopy, X-ray Diffraction, and First-Principles Calculations" @default.
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• W2810962562 doi "https://doi.org/10.1021/acs.jpca.8b04868" @default.
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• W2810962562 hasPublicationYear "2018" @default.
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