Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism1. Issue 26 (16th May 2013)

• Record Type: Journal Article
• Authors: Marom, Noa; DiStasio, Robert A.; Atalla, Viktor; Levchenko, Sergey; Reilly, Anthony M.; Chelikowsky, James R.; Leiserowitz, Leslie; Tkatchenko, Alexandre
• Is Part Of: Angewandte Chemie international edition. Volume 52:Issue 26(2013)
• Page Start: 6629
• Page End: 6632
• Publication Date: 2013-05-16
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201301938
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>Molecular crystals</bold>: 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 <italic>a</italic>‐<italic>b</italic> plane of γ‐glycine obtained with density functional theory including many‐body dispersion interactions.<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg22f25hr1" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>