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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Eline Desmedt

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2 papers indexed here

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Aug 2026

Scalable Density-Based Local and Global Classifications of Noncovalent Interactions.

Noncovalent interactions play a central role in chemistry, biology, and materials science, governing processes ranging from molecular recognition and protein folding to crystal packing and supramolecular assembly. The rational design of these interactions relies on principles such as directionality and complementarity,...

Katarzyna J. Zator, Eline Desmedt, Mercedes Alonso et al. · 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. · 0 citations

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