Publicaties
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ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings Universiteit Gent
Covalent organic frameworks (COFs) are a versatile class of building block materials with outstanding properties thanks to their strong covalent bonds and low density. Given the sheer number of hypothetical COFs envisioned via reticular synthesis, only a fraction of all COFs have been synthesized so far. Computational high-throughput screenings offer a valuable alternative to speed-up such materials discovery. Yet, such screenings vitally depend ...
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks Universiteit Gent
Soft porous crystals, which are responsive to external stimuli such as temperature, pressure, or gas adsorption, are being extensively investigated for various technological applications. However, while substantial research has been devoted to stimuli-responsive metal-organic frameworks, structural flexibility in 3D covalent organic frameworks (COFs) remains ill understood, and is almost exclusively found in COFs exhibiting the diamondoid (dia) ...
Computational prediction of the molecular configuration of three-dimensional network polymers Universiteit Gent
A computational platform describing the spatial and temporal interactions of monomers during the formation of network polymers provides structure-property relationships that are used to synthesize 3D network polymers with tailored functionalities. The three-dimensional arrangement of natural and synthetic network materials determines their application range. Control over the real-time incorporation of each building block and functional group is ...
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking Universiteit Gent
While free energy surfaces are the crux of our understanding of many chemical and biological processes, their accuracy is generally unknown. Moreover, many developments to improve their accuracy are often complicated, limiting their general use. Luckily, several tools and guidelines are already in place to identify these shortcomings, but they are typically lacking in flexibility or fail to systematically determine how to improve the accuracy of ...
Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material Universiteit Gent
Nanostructured materials such as metal-organic frameworks and perovskites can be tuned toward applications ranging from sensors to photovoltaic devices. Such design requires causal relations between a material's atomic structure and macroscopic function, which remain elusive. Therefore, we herein introduce strain engineering as a general approach to rationalizing and designing how atomic level structural modifications induce dynamically ...