Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism | Zendy

Marom Noa | Zendy; DiStasio Robert A. | Zendy; Atalla Viktor | Zendy; Levchenko Sergey | Zendy; Reilly Anthony M. | Zendy; Chelikowsky James R. | Zendy; Leiserowitz Leslie | Zendy; Tkatchenko Alexandre | Zendy

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Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism

Author(s) -

Marom Noa,

DiStasio Robert A.,

Atalla Viktor,

Levchenko Sergey,

Reilly Anthony M.,

Chelikowsky James R.,

Leiserowitz Leslie,

Tkatchenko Alexandre

Publication year - 2013

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201301938

Subject(s) - dispersion (optics) , density functional theory , polymorphism (computer science) , crystal (programming language) , london dispersion force , materials science , chemical physics , molecular physics , crystallography , condensed matter physics , physics , chemistry , computational chemistry , optics , molecule , quantum mechanics , gene , biochemistry , van der waals force , computer science , genotype , programming language

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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