Front Cover: Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach (ChemPlusChem 2/2020)

Ruben Van Lommel, Laurens A. J. Rutgeerts, Wim M. De Borggraeve, Frank De Proft, Mercedes Alonso

Research output: Contribution to journalArticlepeer-review

Abstract

The cover picture shows the clustering of bis-urea-based hydrogelator molecules as the reflection in a camera lens. A combination of computational techniques, such as density functional theory, molecular dynamics and the noncovalent interaction index, is used to virtually zoom in on the self-assembly behavior of these molecules. This integrated approach allows rationalization of the experimentally observed gelation performance in a library of newly synthesized bis-urea based derivatives, from which three efficient hydrogelators were discovered.
Original languageUndefined/Unknown
Pages (from-to)264-264
Number of pages1
JournalChemPlusChem
Volume85
Issue number2
DOIs
Publication statusPublished - Feb 2020

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