Karen Dedecker

Publications

A1 publications

Published

2020

[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

2018

[A1 Publication] Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Authors

Demuynck R.; Wieme J.; Rogge S. M. J.; Dedecker K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2018. 14(11): 5511 - 5526.

http://dx.doi.org/10.1021/acs.jctc.8b00725

Other publications

Dissertations [MSc and PhD]

Master thesis

2018

[MSc Thesis] From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Master of Science in Engineering Physics, 2018.

Posters

2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

ML4MS 2019, Helsinki, FI, 06/05/2019 - 10/05/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

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