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Journal Article

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

MPS-Authors
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Atalla,  Viktor
Theory, Fritz Haber Institute, Max Planck Society;

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Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

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Reilly,  Anthony
Theory, Fritz Haber Institute, Max Planck Society;

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Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0013-E566-8
Abstract
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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.