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

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Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach.
ChemPlusChem ( IF 3.0 ) Pub Date : 2019-12-18 , DOI: 10.1002/cplu.201900686
Ruben Van Lommel _{1,

2} , Laurens A J Rutgeerts ₂ , Wim M De Borggraeve ₂ , Frank De Proft ₁ , Mercedes Alonso ₁

Affiliation

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.

中文翻译：

通过多尺度方法合理化双脲基胶凝剂的超分子水凝胶化。

布鲁塞尔自由大学（VUB）的量子化学小组（ALGC）与鲁汶大学（KU Leuven）的分子设计与合成（MolDesignS）小组合作邀请了本月的封面。该图显示了如何使用各种计算技术（例如密度泛函理论，分子动力学和非共价相互作用指数）来虚拟放大非共价相互作用，这对于双脲基胶凝剂的超分子水凝胶化至关重要。阅读文章全文10.1002 / cplu.201900551。

更新日期：2019-12-19

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