Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach.

Authors :: Van Lommel R
Rutgeerts LAJ
De Borggraeve WM
De Proft F
Alonso M
Source :: ChemPlusChem [Chempluschem] 2020 Feb; Vol. 85 (2), pp. 266. Date of Electronic Publication: 2019 Dec 18.
Publication Year :: 2020
Abstract: 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.<br /> (© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)

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