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Phys."],"abstract":"<jats:p>The phase transition mechanism of \u03b2-HMX under high pressure is studied by AIMD simulation combined with dynamic spectra calculation, and the corresponding relationship between microscopic sturcture and spectral signal is constructed.<\/jats:p>","DOI":"10.1039\/d3cp03422d","type":"journal-article","created":{"date-parts":[[2023,11,6]],"date-time":"2023-11-06T23:02:11Z","timestamp":1699311731000},"page":"31928-31935","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Anisotropic structure deformation of \u03b2-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation"],"prefix":"10.1039","volume":"25","author":[{"given":"Yao-Yao","family":"Huang","sequence":"first","affiliation":[{"name":"National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China"},{"name":"Hypervelocity Aerodynamics Institute, China Aerodynamics Research and Development Center, Mianyang 621000, Sichuan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5764-5972","authenticated-orcid":false,"given":"Zheng-Hua","family":"He","sequence":"additional","affiliation":[{"name":"National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guang-Fu","family":"Ji","sequence":"additional","affiliation":[{"name":"National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2023]]},"reference":[{"key":"D3CP03422D\/cit1\/1","doi-asserted-by":"crossref","first-page":"2667","DOI":"10.1021\/cr00024a005","volume":"3","author":"Brill","year":"1993","journal-title":"Chem. 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