Search Results - "De Moor, Bart A"

Adsorption of C2−C8 n-Alkanes in Zeolites by De Moor, Bart A, Reyniers, Marie-Françoise, Gobin, Oliver C, Lercher, Johannes A, Marin, Guy B

“…Adsorption of n-alkanes has been studied in the industrially relevant zeolites H-FAU, H-BEA, H-MOR, and H-ZSM-5 combining QM−Pot(MP2//B3LYP) with statistical…”
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Isobutene Protonation in H‑FAU, H‑MOR, H‑ZSM-5, and H‑ZSM-22 by Nguyen, Cuong M, De Moor, Bart A, Reyniers, Marie-Françoise, Marin, Guy B

“…Kinetics and thermodynamics of isobutene protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22 have been studied in a temperature range of 300–800 K, combining…”
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Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies by De Moor, Bart A, Ghysels, An, Reyniers, Marie-Françoise, Van Speybroeck, Veronique, Waroquier, Michel, Marin, Guy B

“…An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of…”
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Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations by De Moor, Bart A, Reyniers, Marie-Françoise, Sierka, Marek, Sauer, Joachim, Marin, Guy B

“…The DFT parametrized zeolite force field in the QM-Pot program is extended with carbon−carbon, carbon−hydrogen, and alkoxy bond describing parameters. The…”
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Physisorption and Chemisorption of Linear Alkenes in Zeolites: A Combined QM-Pot(MP2//B3LYP:GULP)–Statistical Thermodynamics Study by Nguyen, Cuong M, De Moor, Bart A, Reyniers, Marie-Françoise, Marin, Guy B

“…Physisorption and chemisorption of C2–C8 linear alkenes in H–FAU, H–BEA, H–MOR, and H–ZSM-5 have been quantified up to 800 K by combining…”
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