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Density functional theory study on the structure and energy properties of high-energy–density materials based on trinitrophenyl azacyclic compounds.

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Title: Density functional theory study on the structure and energy properties of high-energy–density materials based on trinitrophenyl azacyclic compounds.
Authors: Zhang, Xinyue1 (AUTHOR), Guo, Jiaming1 (AUTHOR), Peng, Xinhua1 (AUTHOR) xhpeng@njust.edu.cn
Source: Journal of Molecular Modeling. Mar2026, Vol. 32 Issue 3, p1-14. 14p.
Database: Academic Search Ultimate
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Header DbId: asn
DbLabel: Academic Search Ultimate
An: 192456660
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Density functional theory study on the structure and energy properties of high-energy–density materials based on trinitrophenyl azacyclic compounds.
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  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Xinyue%22">Zhang, Xinyue</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Guo%2C+Jiaming%22">Guo, Jiaming</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Peng%2C+Xinhua%22">Peng, Xinhua</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> xhpeng@njust.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Modeling%22">Journal of Molecular Modeling</searchLink>. Mar2026, Vol. 32 Issue 3, p1-14. 14p.
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=asn&AN=192456660
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1007/s00894-026-06651-5
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 14
        StartPage: 1
    Titles:
      – TitleFull: Density functional theory study on the structure and energy properties of high-energy–density materials based on trinitrophenyl azacyclic compounds.
        Type: main
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      – PersonEntity:
          Name:
            NameFull: Zhang, Xinyue
      – PersonEntity:
          Name:
            NameFull: Guo, Jiaming
      – PersonEntity:
          Name:
            NameFull: Peng, Xinhua
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 16102940
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            – Type: volume
              Value: 32
            – Type: issue
              Value: 3
          Titles:
            – TitleFull: Journal of Molecular Modeling
              Type: main
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