Author

V. Van Speybroeck

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Oct 2026

Directional Charge Transport via Interlayer Electronic Coupling Enhances Photocatalysis in Covalent Organic Frameworks

The design of efficient photocatalysts requires control over both exciton dissociation and the subsequent transport of charge carriers. Donor–acceptor two-dimensional covalent organic frameworks (COFs) are widely used to promote charge separation, but the role of directional charge transport in these layered material...

Z. Wen, Titus de Haas, Jia-Min Sun et al. · Journal of the American Chem... · 0 citations

Open access Sep 2026

Enhancing Solubility Predictions of Plastic Additives in Depolymerization Solvents Using Quantum Chemical Conformer Analysis and COSMO-RS

The success of recycling plastics by means of depolymerization requires the selective purification of regenerated monomers from complex mixtures. This can be assisted by accurate prediction of the phase behavior of large, flexible, and multifunctional additive molecules, which remains a challenge for current thermodyna...

Amin Shariatmadar Tehrani, Ruben Goeminne, P. Cnudde et al. · ACS Omega · 0 citations

Aug 2026

The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations.

The catalysed electrophilic aromatic bromination of benzene, anisole and nitrobenzene was investigated using static ωB97X-D/cc-pVTZ calculations in gas phase as well as enhanced umbrella sampling ab initio molecular dynamics simulations in an explicit apolar (CCl4) environment. Whereas the reaction profiles for the bro...

X. Deraet, Eline Desmedt, M. Bocus et al. · Physical Chemistry, Chemical... · 0 citations