Many-body dispersion interactions in molecular crystal polymorphism

Noa Marom, Robert A. Distasio, Viktor Atalla, Sergey Levchenko, Anthony M. Reilly, James R. Chelikowsky, Leslie Leiserowitz, Alexandre Tkatchenko

Research output: Contribution to journalArticlepeer-review

135 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6629-6632
Number of pages4
JournalAngewandte Chemie - International Edition
Volume52
Issue number26
DOIs
Publication statusPublished - 24 Jun 2013
Externally publishedYes

Keywords

  • ab initio calculations
  • dispersion interactions
  • intermolecular interactions
  • molecular crystals
  • polymorphism

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