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Henning Windeck

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Open access Aug 2026

How Accurate Is DFT for Alkanes and Water Adsorbed in Acidic Zeolites?

We assess the accuracy of electronic structure methods for modeling the dispersion-dominated adsorption of methane, ethane, and propane, and the adsorption of hydrogen-bonded water in the Brønsted acidic zeolite chabazite (H–CHA) using density functional theory (DFT) with periodic boundary conditions and a hybrid QM:...

Henning Windeck, Fabian Berger, J. G. Brandenburg et al. · 0 citations

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