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Author

M. Bocus

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Review Open access Jan 2026

ThermoLIB─A Python Library for Constructing and Post-Processing Free-Energy Surfaces to Extract Thermodynamic and Kinetic Properties

ThermoLIB is a Python/Cython library designed to be used as a postprocessing tool for constructing free-energy surfaces, including adequate error estimation from the output of molecular simulations, transforming them between different collective variables (CVs), and extracting thermodynamic and kinetic information. T...

M. Bocus, L. Vanduyfhuys · 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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