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  Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

Marom, N., DiStasio, R. A., Atalla, V., Levchenko, S. V., Reilly, A., Chelikowsky, J. R., et al. (2013). Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition, 52(26), 6629-6632. doi:10.1002/anie.201301938.

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polymorphs3.pdf (Any fulltext), 2MB
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polymorphs3.pdf
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Copyright Date:
2013
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Wiley
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 Creators:
Marom, Noa1, Author
DiStasio, Robert A. 2, Author
Atalla, Viktor3, Author           
Levchenko, Sergey V.3, Author           
Reilly, Anthony3, Author           
Chelikowsky, James R.1, Author
Leiserowitz, Leslie4, Author
Tkatchenko, Alexandre3, Author           
Affiliations:
1Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712 (USA), ou_persistent22              
2Department of Chemistry, Princeton University, Princeton, NJ 08544 (USA), ou_persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
4Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel), ou_persistent22              

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Free keywords: ab initio calculations; dispersion interactions; intermolecular interactions; molecular crystals; polymorphism
 Abstract: Thumbnail image of graphical abstract

Molecular crystals: The structures and relative energies of glycine polymorphs are determined using dispersion corrections to PBE and PBEh density functionals. The picture shows a potential-energy surface for the a-b plane of γ-glycine obtained with density functional theory including many-body dispersion interactions.

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Language(s): eng - English
 Dates: 2013-03-072013-052013-05-162013-06-24
 Publication Status: Issued
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.201301938
 Degree: -

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Project name : VDW-CMAT - Van der Waals Interactions in Complex Materials
Grant ID : 278205
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: Angewandte Chemie International Edition
  Abbreviation : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 52 (26) Sequence Number: - Start / End Page: 6629 - 6632 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851