Last update: 25/02/2026
A2 publications
Molecular basis of activity changes in acid catalysis within nanoconfined water
Bocus M.; Van Speybroeck V.
Nature Catalysis 2025. 8: 11 - 12.
https://doi.org/10.1038/s41929-025-01296-8
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions
Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Marin G. B.
Journal of Computational Methods in Sciences and Engineering 2002.2 (from The Fourth European Conference on Computational Chemistry): 315 - 318.
Book chapters
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
Entropy Contributions to Transition State Modeling
De Wispelaere K.; Vanduyfhuys L.; Van Speybroeck V.
In Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, 2017. 189 - 228. ISBN/ISSN: 978-0-12-805057-6
A Theoretical Toolbox for a Better Catalytic Understanding
Waroquier M.; De Wispelaere K.; Hajek J.; Rogge S. M. J.; Van der Mynsbrugge J.; Van Speybroeck V.
In Nanotechnology in Catalysis: Applications in the Chemical Industry, Energy Development, and Environment Protection, 3 Volumes, Wiley-VCH, 2017. 1055 - 1099. ISBN/ISSN: 978-3-527-33914-3
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach
Goossens H.; Hertsen D.; Mollet K.; Catak S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.
In Structure, Bonding and Reactivity of Heterocyclic Compounds, Springer, 2014. 1 - 34. ISBN/ISSN: 978-3-642-45148-5
Conference proceedings
Normal mode analysis of macromolecular systems with the mobile block Hessian method
Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.
AIP Conference Proceedings 2015. 1642(2015): 559.
http://dx.doi.org/10.1063/1.4906742
A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity
Leus K.; Muylaert I.; Van Speybroeck V.; Marin G. B.; Van Der Voort P.
Studies in Surface Science and Catalysis 2010.
http://dx.doi.org/10.1016/S0167-2991(10)75053-9
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion
Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
Studies in Surface Science and Catalysis 2008.
http://dx.doi.org/10.1016/S0167-2991(08)80303-5
Refinement of the supramolecular concept in methanol-to-olefin catalysis
Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Studies in Surface Science and Catalysis 2007.
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.
LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006.7A-B: p. 576 -+; P1.
PhD thesis
Ab initio and dynamic methods : A useful tool in the study of chemical reactions
Van Speybroeck V. Supervisor(s): prof. dr. Michel Waroquier, 01/10/2001.
