title: Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.
abstract: We propose a new method of chiral separation using functionalized nanoporous graphene as an example. Computational simulations based on density functional theory show that the attachment of a suitable chiral "bouncer" molecule to the pore rim prevents the passage of the undesired enantiomer while letting its mirror image through.
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720-1462 (USA). andreas.w.hauser@gmail.com.
authors.forename: Andreas W
authors.initials: AW
authors.lastname: Hauser
authors.forename: Narbe
authors.initials: N
authors.lastname: Mardirossian
authors.forename: Julien A
authors.initials: JA
authors.lastname: Panetier
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon
authors.forename: Alexis T
authors.initials: AT
authors.lastname: Bell
authors.forename: Peter
authors.initials: P
authors.lastname: Schwerdtfeger
mesh_terms: D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D013237:Stereoisomerism; D013499:Surface Properties
chemical_list: D006108:Graphite
keywords: chiral separation; enantiomers; graphene; racemic mixture