Pieter Cnudde

Publications

A1 publications

Published online

[A1 Publication] A consistent dynamics view on nanoporous catalysts in action across length and time scales

Authors

Van Speybroeck V.; Bocus M.; Chen W.; Cnudde P.

Faraday Discussions 2026.

https://doi.org/10.1039/D6FD00001K

Published

2026

[A1 Publication] Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites

Authors

Chen W.; Cnudde P.; Van Speybroeck V.

Journal of Catalysis 2026. 453: 116546. IF: 6.5 50/185 [Q2] (IF & ranking 2024)

https://doi.org/10.1016/j.jcat.2025.116546

2025

[A1 Publication] Computational Modeling of the Mobility, Stability and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite

Authors

Ferri P.; Cnudde P.; Moliner M.; Van Speybroeck V.; Boronat M.

JACS Au 2025. 5(3): 1471 - 1481. IF: 8.7 38/239 [Q1] (IF & ranking 2024)

https://doi.org/10.1021/jacsau.5c00094

2024

[A1 Publication] In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8

Authors

Schmidt B.; Cnudde P.; Van Speybroeck V.; Vanduyfhuys L.

Journal of Physical Chemistry C 2024. 128(43): 18509 - 18523. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.4c04790

[A1 Publication] A Minireview to Ketene Chemistry in Zeolite Catalysis

Authors

Chen W.; Cnudde P.

Chinese Journal of Structural Chemistry 2024. 43(11): 40412. IF: 2.2 11/26 [Q2] (IF & ranking 2022)

2023

[A1 Publication] Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations

Authors

Van Speybroeck V.; Bocus M.; Cnudde P.; Vanduyfhuys L.

ACS Catalysis 2023. 13(17): 11455 - 11493. IF: 11.7 21/178 [Q1]

http://dx.doi.org/10.1021/acscatal.3c01945

[A1 Publication] Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Authors

Cnudde P.; Waroquier M.; Van Speybroeck V.

Catalysis Science & Technology 2023. 13(16): 4857 - 4872. IF: 4.4 68/178 [Q2]

http://dx.doi.org/10.1039/D3CY00642E

2021

[A1 Publication] Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts

Authors

Morten M.; Cordero-Lanzac T.; Cnudde P.; Redekop E. A.; Svelle S.; Van Speybroeck V.; Olsbye U.

Journal of Catalysis 2021. 404: 594 - 606. IF: 8.047 18/143 [Q1]

http://dx.doi.org/10.1016/j.jcat.2021.11.002

[A1 Publication] Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

Authors

Millan R.; Cnudde P.; Van Speybroeck V.; Boronat M.

JACS Au 2021. 1(10): 1778 - 1787.

http://dx.doi.org/10.1021/jacsau.1c00337

[A1 Publication] Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites

Authors

Cnudde P.; Redekop E. A.; Dai W.; Porcaro N. G.; Waroquier M.; Bordiga S.; Hunger M.; Li L.; Olsbye U.; Van Speybroeck V.

Angewandte Chemie - International Edition 2021. 60(18): 10016 - 10022. IF: 16.823 15/179 [Q1]

http://dx.doi.org/10.1002/anie.202017025

[A1 Publication] Coordination and activation of nitrous oxide by iron zeolites

Authors

Bols M. L.; Snyder B. E. R.; Rhoda H. M.; Cnudde P.; Fayad G.; Schoonheydt R. A.; Van Speybroeck V.; Solomon E. I.; Sels B. F.

Nature Catalysis 2021. 4(4): 332 - 340. IF: 40.706 3/165 [Q1]

http://dx.doi.org/10.1038/s41929-021-00602-4

2020

[A1 Publication] Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions

Authors

Millan R.; Cnudde P.; Hoffman A. E. J.; Lopes C. W.; Concepcion P.; Van Speybroeck V.; Boronat M.

Journal of Physical Chemistry Letters 2020. 11(23): 10060 - 10066. IF: 6.475 3/37 [Q1]

http://dx.doi.org/10.1021/acs.jpclett.0c03020

[A1 Publication] Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations

Authors

Nastase S. A. F.; Cnudde P.; Vanduyfhuys L.; De Wispelaere K.; Van Speybroeck V.; Catlow C. R. A.; Logsdail A. J.

ACS Catalysis 2020. 10(15): 8904 - 8915. IF: 13.084 15/162 [Q1]

http://dx.doi.org/10.1021/acscatal.0c01454

[A1 Publication] Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Authors

Bailleul S.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2020. 388: 38 - 51. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2020.04.015

[A1 Publication] Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Verstraelen T.; Van Hecke K.; Jerca V. V.; Catak S.; Hoogenboom R.; Van Speybroeck V.

Macromolecules 2020. 53(10): 3832 - 3846. IF: 5.985 8/90 [Q1]

http://dx.doi.org/10.1021/acs.macromol.0c00865

[A1 Publication] Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors

Authors

Cnudde P.; Demuynck R.; Vandenbrande S.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of the American Chemical Society 2020. 142(13): 6007 - 6017. IF: 15.419 15/178 [Q1]

http://dx.doi.org/10.1021/jacs.9b10249

2019

[A1 Publication] Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics

Authors

Ramirez Galilea A.; Dutta Chowdhury A.; Dokania A.; Cnudde P.; Caglayan M.; Yarulina I.; Abou-Hamad E.; Gevers L.; Ould-Chikh S.; De Wispelaere K.; Van Speybroeck V.; Gascon J.

ACS Catalysis 2019. 9(7): 6320 - 6334.

https://doi.org/10.1021/acscatal.9b01466

2018

[A1 Publication] How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Vanduyfhuys L.; Demuynck R.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Catalysis 2018. 8(10): 9579 - 9595.

http://dx.doi.org/10.1021/acscatal.8b01779

2017

[A1 Publication] Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2017. 345: 53 - 69. IF: 6.759 6/137 [Q1]

http://dx.doi.org/10.1016/j.jcat.2016.11.010

2016

[A1 Publication] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2016. 340: 227 - 235. IF: 6.844 5/135 [Q1]

http://dx.doi.org/10.1016/j.jcat.2016.05.018

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] Dynamic evolution of catalytic active sites within zeolite catalysis

Bocus M.; Neale S. E.; Cnudde P.; Van Speybroeck V.

In Comprehensive Inorganic Chemistry III (Third Edition), Elsevier, 2023. 165 - 199. ISBN/ISSN: 978-0-12-823153-1

Dissertations [MSc and PhD]

PhD thesis

2020

[PhD Thesis] A Fundamental Understanding of Alkene Adsorption and Cracking in Acid Zeolite Catalysts through Advanced Molecular Simulations

Authors

Cnudde P.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Chemical Engineering, 29/01/2020.

Master thesis

2014

[MSc Thesis] First principle kinetic study of butene cracking on H-ZSM-5

Authors

Cnudde P.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Master of Science in Chemical Engineering, 2014.

Talks

2025

[Talk] Navigating Diffusion Highways in H-MFI through Machine Learning

Authors

Cnudde P.

16th European Congress on Catalysis (EuropaCat), Trondheim, NO, 31/08/2025 - 05/09/2025

[Talk] Machine Learning Assisted Decoding of Light Olefin Transport in Cage-Based Zeolites

Authors

Cnudde P.; Millan R.; Boronat M.; Van Speybroeck V.

21st International Zeolite Conference (IZC), Dalian Shi, CN, 14/07/2025 - 18/07/2025

2024

[Talk] Modeling light olefin diffusion pathways in H-CHA during MTO conversion

Authors

Cnudde P.; Van Speybroeck V.

DZA Day, Leuven, BE, 04/11/2024

[Talk] Screening diffusion pathways in the MTO process with machine learning techniques

Authors

Cnudde P.

18th International Congress on Catalysis, Lyon, FR, 14/07/2024 - 19/07/2024

2023

[Talk] Tracking light olefin diffusion in zeolite MFI via machine learning techniques

Authors

Cnudde P.; Redekop E. A.; Olsbye U.; Van Speybroeck V.

FEZA 2023 - 9th Conference of the Federation of the European Zeolite Associations, Portorož-Portorose, SI, 02/07/2023 - 06/07/2023

2022

[Talk] To Hop or not to Hop? How Acid Sites Can Alter Light Olefin Diffusion in Zeolites during the MTO Process

Authors

Cnudde P.; Redekop E. A.; Olsbye U.; Van Speybroeck V.

20th International Zeolite Conference (IZC2022), Valencia, ES, 03/07/2022 - 08/07/2022

[Talk] Theoretical study of alkene diffusion through different small-pore zeolites

Authors

Ferri P.; Cnudde P.; Boronat M.; Van Speybroeck V.

ICTAC 2022, Lyon, FR, 13/06/2022 - 17/06/2022

[Talk] Diffusion in the MTO process: The specific role of acid sites on the transport of light olefins

Authors

Cnudde P.; Redekop E. A.; Dai W.; Olsbye U.; Van Speybroeck V.

NCCC XXIII, Noordwijkerhout, NL, 09/05/2022 - 11/05/2022

2021

[Talk] How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites

Authors

Cnudde P.; Redekop E. A.; Waroquier M.; Dai W.; Olsbye U.; Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

2019

[Talk] The crucial role of carbocations in zeolite catalyzed alkene cracking

Authors

Cnudde P.; Waroquier M.; Van Speybroeck V.

14th European Congress on Catalysis (EuropaCat 2019), Aachen, DE, 18/08/2019 - 23/08/2019

[Talk] Octene cracking in acid zeolite catalysts: Insights from molecular simulations

Authors

Cnudde P.; Van Speybroeck V.

NCCC XX, Noordwijkerhout, NL, 04/03/2019 - 06/03/2019

2017

[Talk] Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van der Mynsbrugge J.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

2016

[Talk] A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Hajek J.; Waroquier M.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Talk] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Waroquier M.; Van Speybroeck V.

252nd American Chemical Society (ACS) National Meeting, Philadelphia, US, 21/08/2016 - 25/08/2016

[Talk] Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations

Authors

Cnudde P.; De Wispelaere K.; Hajek J.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

18th International Zeolite Conference (IZC18), Rio de Janeiro, BR, 19/06/2016 - 24/06/2016

2015

[Talk] Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations

Authors

Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Van Speybroeck V.

250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL), Boston, US, 16/08/2015 - 20/08/2015

[Talk] Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5

Authors

Cnudde P.; Van der Mynsbrugge J.; De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

2026

[Talk] Simulating Olefin Diffusion in Zeolites in the Age of Machine Learning

Authors

Cnudde P.

20th International Conference on Theoretical Aspects of Catalysis (ICTAC XX), Delft, NL, 06/07/2026 - 10/07/2026

Posters

2025

[Poster] Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites

Authors

Chen W.; Cnudde P.; Van Speybroeck V.

FEARS 2025, Ghent, BE, 13/10/2025

2018

[Poster] Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Cnudde P.; Dedecker K.; Demuynck R.; Verstraelen T.; Vanduyfhuys L.; Catak S.; Hoogenboom R.; Van Speybroeck V.

CECAM Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, FR, 11/07/2018 - 13/07/2018

[Poster] Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

NCCC XIX, Noordwijkerhout, NL, 05/03/2018 - 07/03/2018