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WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies.

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Title: WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies.
Authors: Stash, Adam I.1 (AUTHOR), Tsirelson, Vladimir G.2,3 (AUTHOR) vtsirelson@yandex.ru
Source: Journal of Applied Crystallography. Apr2022, Vol. 55 Issue 2, p420-424. 5p.
Subjects: Computer software, Crystallography, Integrated software, X-ray diffraction, Electron density, Quantum computers
Abstract: A multipurpose computer software package for orbital‐free quantum crystallography has been developed. Based on multipole experimental electron‐density parameters, this software allows users to extract the chemical‐bonding information that was previously unavailable for X‐ray single‐crystal diffraction analysis. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 156163325
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies.
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  Data: <searchLink fieldCode="AR" term="%22Stash%2C+Adam+I%2E%22">Stash, Adam I.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tsirelson%2C+Vladimir+G%2E%22">Tsirelson, Vladimir G.</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<i> vtsirelson@yandex.ru</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Applied+Crystallography%22">Journal of Applied Crystallography</searchLink>. Apr2022, Vol. 55 Issue 2, p420-424. 5p.
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  Data: <searchLink fieldCode="DE" term="%22Computer+software%22">Computer software</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallography%22">Crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22Integrated+software%22">Integrated software</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+density%22">Electron density</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+computers%22">Quantum computers</searchLink>
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  Label: Abstract
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  Data: A multipurpose computer software package for orbital‐free quantum crystallography has been developed. Based on multipole experimental electron‐density parameters, this software allows users to extract the chemical‐bonding information that was previously unavailable for X‐ray single‐crystal diffraction analysis. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1107/S1600576722002321
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 420
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      – SubjectFull: Computer software
        Type: general
      – SubjectFull: Crystallography
        Type: general
      – SubjectFull: Integrated software
        Type: general
      – SubjectFull: X-ray diffraction
        Type: general
      – SubjectFull: Electron density
        Type: general
      – SubjectFull: Quantum computers
        Type: general
    Titles:
      – TitleFull: WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies.
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            NameFull: Stash, Adam I.
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            NameFull: Tsirelson, Vladimir G.
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              Text: Apr2022
              Type: published
              Y: 2022
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            – TitleFull: Journal of Applied Crystallography
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