| Note: Accounting for pressure effects on the calculated equilibrium structure of glassy GeSe(2). | |
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MedLine Citation:
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PMID: 22852660 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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First-principles molecular dynamics (FPMD) data on the structural properties of glassy GeSe(2) under ambient conditions are produced by carefully considering and minimizing the effect of a residual pressure on the periodic system. When compared to previous FPMD results, this strategy leads to an improved agreement between theory and neutron diffraction experiments. |
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Authors:
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Assil Bouzid; Carlo Massobrio |
Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 137 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Jul |
Date Detail:
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Created Date: 2012-08-02 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 046101 Citation Subset: IM |
Affiliation:
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Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2, France. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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