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Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach
Author(s) -
Van Lommel Ruben,
Rutgeerts Laurens A. J.,
De Borggraeve Wim M.,
De Proft Frank,
Alonso Mercedes
Publication year - 2020
Publication title -
chempluschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.801
H-Index - 61
ISSN - 2192-6506
DOI - 10.1002/cplu.201900686
Subject(s) - supramolecular chemistry , non covalent interactions , chemistry , urea , density functional theory , nanotechnology , computational chemistry , molecule , materials science , organic chemistry , hydrogen bond
Invited for this month's cover is the Quantum Chemistry group (ALGC) of the Free University of Brussels (VUB) in collaboration with the Molecular Design and Synthesis (MolDesignS) group of the KU Leuven. The image shows how a variety of computational techniques, such as density functional theory, molecular dynamics, and the noncovalent interaction index, can be used to virtually zoom in on the noncovalent interactions that are key for the supramolecular hydrogelation of bis‐urea‐based gelators. Read the full text of the article at 10.1002/cplu.201900551.