Simon Bailleul

Journal Article
A1
open access

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Simon Bailleul, Karen Dedecker, Pieter Cnudde (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2020) JOURNAL OF CATALYSIS. 388. p.38-51

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PhD Thesis

Operando first principle simulations of important chemical transformations over zeolites within the methanol-to-olefin process

Simon Bailleul

(2019)

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Journal Article
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Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

Simon Bailleul, Sven Rogge (UGent) , Louis Vanduyfhuys (UGent) and Veronique Van Speybroeck (UGent)

(2019) CHEMCATCHEM. 11(16). p.3993-4010

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Journal Article
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A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Simon Bailleul, Irina Yarulina, Alexander Hoffman (UGent) , Abhay Dokania, Edy Abou-Hamad, Abhishek Dutta Chowdhury, Giovanni Pieters, Julianna Hajek (UGent) , Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) , et al.

(2019) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 141(37). p.14823-14842

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Miscellaneous

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina Yarulina, Kristof De Wispelaere (UGent) , Simon Bailleul, Joris Goetze, Mike Radersma, Edy Abou-Hamad, Ina Vollmer, Maarten Goesten, Brahim Mezari, Emiel J. M. Hensen, et al.

(2018) NATURE CHEMISTRY. 10(8). p.897-897

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open access

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina Yarulina, Kristof De Wispelaere (UGent) , Simon Bailleul, Joris Goetze, Mike Radersma, Edy Abou-Hamad, Ina Vollmer, Maarten Goesten, Brahim Mezari, Emiel J. M. Hensen, et al.

(2018) NATURE CHEMISTRY. 10(8). p.804-812

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Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium

Irina Yarulina, Simon Bailleul, Alexey Pustovarenko, Javier Ruiz Martinez, Kristof De Wispelaere (UGent) , Julianna Hajek (UGent) , Bert M. Weckhuysen, Klaartje Houben, Marc Baldus, Veronique Van Speybroeck (UGent) , et al.

(2016) ChemCatChem. 8(19). p.3057-3063

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Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Kristof De Wispelaere (UGent) , Simon Bailleul and Veronique Van Speybroeck (UGent)

(2016) CATALYSIS SCIENCE & TECHNOLOGY. 6(8). p.2686-2705

Academic Bibliography

Simon Bailleul

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Operando first principle simulations of important chemical transformations over zeolites within the methanol-to-olefin process

Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

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