Author

F. De Proft

2 papers indexed here

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Preprint Oct 2026

PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory

Conceptual density functional theory (CDFT) defines chemical reactivity descriptors as derivatives of the electronic energy with respect to the number of electrons and the external potential, or combinations thereof; in practice, however, researchers almost always replace these derivatives with finite-difference and fr...

Bin Wang, P. Geerlings, Paul W. Ayers 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. · Physical Chemistry, Chemical... · 0 citations