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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.