Julianna Hajek

Ab initio modelling Metal Organic Frameworks (MOFs) Catalysis

Publications

A1 publications

Published

2020

[A1 Publication] Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites

Authors

Vercammen J.; Bocus M.; Neale S. E.; Bugaev A.; Tomkins P.; Hajek J.; Van Minnebruggen S.; Soldatov A.; Krajnc A.; Van Speybroeck V.; De Vos D.

Nature Catalysis 2020. 3(12): 1002 - 1009. IF: 41.813 2/162 [Q1]

http://dx.doi.org/10.1038/s41929-020-00533-6

[A1 Publication] Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker

Authors

Feng X.; Hajek J.; Jena H. S.; Wang G.; Veerapandian S. K. P.; Morent R.; De Geyter N.; Leyssens K.; Hoffman A. E. J.; Meynen V.; Marquez C.; De Vos D.; Van Speybroeck V.; Leus K.; Van Der Voort P.

Journal of the American Chemical Society 2020. 142(6): 3174-3183. IF: 15.419 15/178 [Q1]

http://dx.doi.org/10.1021/jacs.9b13070

2019

[A1 Publication] A Supramolecular View on the Cooperative Role of Bronsted and Lewis Acid Sites in Zeolites for Methanol Conversion

Authors

Bailleul S.; Yarulina I.; Hoffman A. E. J.; Dokania A.; Abou-Hamad E.; Dutta Chowdhury A.; Pieters G.; Hajek J.; De Wispelaere K.; Waroquier M.; Gascon J.; Van Speybroeck V.

Journal of the American Chemical Society 2019. 141(37): 14823 - 14842. IF: 14.612 13/177 [Q1]

https://doi.org/10.1021/jacs.9b07484

[A1 Publication] Dynamic interplay between defective UiO-66 and protic solvents in activated processes

Authors

Caratelli C.; Hajek J.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2019. 25(67): 15315 - 15325.

http://dx.doi.org/10.1002/chem.201903178

[A1 Publication] Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66

Authors

Marreiros J.; Caratelli C.; Hajek J.; Krajnc A.; Fleury G.; Bueken B.; De Vos D.; Roeffaers M.; Van Speybroeck V.; Ameloot R.

Chemistry of Materials 2019. 31(4): 1359 - 1369. IF: 8.6 63/344 [Q1]

http://dx.doi.org/10.1021/acs.chemmater.8b04734

2018

[A1 Publication] On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Authors

Hajek J.; Caratelli C.; Demuynck R.; De Wispelaere K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Chemical Science 2018. 9(10): 2723 - 2732.

http://dx.doi.org/10.1039/C7SC04947A

[A1 Publication] Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Authors

Caratelli C.; Hajek J.; Rogge S. M. J.; Vandenbrande S.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

ChemPhysChem 2018. 19(4): 420 - 429.

http://dx.doi.org/10.1002/cphc.201701109

2017

[A1 Publication] Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Journal of Catalysis 2017. 352: 401 - 414. IF: 6.759 6/137 [Q1]

http://dx.doi.org/10.1016/j.jcat.2017.06.014

[A1 Publication] Metal-organic and covalent organic frameworks as single-site catalysts

Authors

Rogge S. M. J.; Bavykina A.; Hajek J.; Garcia H.; Olivos-Suarez A. I.; Sepúlveda-Escribano A.; Vimont A.; Clet G.; Bazin P.; Kapteijn F.; Daturi M.; Ramos-Fernandez E. V.; Llabres i Xamena F. X.; Van Speybroeck V.; Gascon J.

Chemical Society Reviews 2017. 46(11): 3134 - 3184.

http://dx.doi.org/10.1039/C7CS00033B

[A1 Publication] The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

Authors

Hajek J.; Bueken B.; Waroquier M.; De Vos D.; Van Speybroeck V.

ChemCatChem 2017. 9(12): 2203 - 2210.

http://dx.doi.org/10.1002/cctc.201601689

2016

[A1 Publication] Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium

Authors

Yarulina I.; Bailleul S.; Pustovarenko A.; Ruiz-Martinez J.; De Wispelaere K.; Hajek J.; Weckhuysen B. M.; Houben K.; Baldus M.; Van Speybroeck V.; Kapteijn F.; Gascon J.

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

http://dx.doi.org/10.1002/cctc.201600650

[A1 Publication] Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection

Authors

Stassen L.; Bueken B.; Reinsch H.; Oudenhoven J. F. M.; Wouters D.; Hajek J.; Van Speybroeck V.; Stock N.; Vereecken P. M.; Van Schajik R.; De Vos D.; Ameloot R.

Chemical Science 2016. 7(9): 5827 - 5832.

http://dx.doi.org/10.1039/C6SC00987E

[A1 Publication] Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Authors

Vandichel M.; Hajek J.; Ghysels A.; De Vos A.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2016. 18(37): 7056 - 7069.

http://dx.doi.org/10.1039/c6ce01027j

[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

2015

[A1 Publication] Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Authors

Hajek J.; Vandichel M.; Van de Voorde B.; Bueken B.; De Vos D.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2015. 331: 1 - 12. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2015.08.015

[A1 Publication] Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2015. 17(2): 395 - 406. IF: 3.849 5/26 [Q1]

http://dx.doi.org/10.1039/C4CE01672F

2014

[A1 Publication] Metabonomic analysis of serum of workers occupationally exposed to arsenic, cadmium and lead for biomarker research: A preliminary study

Authors

Dudka I.; Kossowska B.; Senhadri H.; Latajka R.; Hajek J.; Andrzejak R.; Antonowicz-Juchniewicz J.; Gancarz R.

Environment International 2014. 68: 71 - 81. IF: 5.559 8/223 [Q1]

http://dx.doi.org/10.1016/j.envint.2014.03.015

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] 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

Dissertations [MSc and PhD]

PhD thesis

2018

[PhD Thesis] Advanced Molecular Simulations to Study Defects and Nature of Active Sites in Zirconium Based Metal-Organic Frameworks for Catalysis

Authors

Hajek J.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Chemical Engineering, 23/05/2018.

Talks

2018

[Talk] Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

Authors

Wieme J.; Caratelli C.; Demuynck R.; De Vos A.; Hajek J.; Hoffman A. E. J.; Lamaire A.; Lejaeghere K.; Rogge S. M. J.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018

2017

[Talk] Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] First principle study of active sites on UiO-66 for Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

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

[Talk] The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions

Authors

Hajek J.; Bueken B.; Waroquier M.; Van Speybroeck V.

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

[Talk] First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

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

[Talk] Active sites engineering in UiO-66 and their application in catalysis

Authors

Hajek J.; De Wispelaere K.; 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] Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

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

[Talk] Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations

Authors

Hajek J.; De Wispelaere K.; De Vos A.; Waroquier M.; De Vos D.; Van Speybroeck V.

Annual IAP Meeting IAP-PAI P7/05, Liège, BE, 12/09/2016

[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] Exploring the nature of active sites for catalysis in UiO-66

Authors

Hajek J.; De Wispelaere K.; 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] Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2

Authors

Hajek J.; Vandichel M.; Van de Voorde B.; Bueken B.; De Vos D.; Waroquier M.; Van Speybroeck V.

IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations", Leuven, BE, 11/05/2015

[Talk] Insight in the activity of UiO-66-NH2 for the aldol condensation

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

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

[Talk] Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; De Vos D.; Waroquier M.; Van Speybroeck V.

Hybrid Materials 2015, Sitges, ES, 09/03/2015 - 13/03/2015

2014

[Talk] Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2

Authors

Hajek J.; Vandichel M.; De Vos D.; Waroquier M.; Van Speybroeck V.

Winter School for Theoretical Chemistry and Spectroscopy, Han-sur-Lesse, BE, 08/12/2014 - 12/12/2014

[Talk] Modeling aldol condensations in UiO-66 type materials

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

12th Chemistry Conference for Young Scientists (ChemCys 2014), Blankenberge, BE, 27/02/2014 - 28/02/2014

Posters

2020

[Poster] Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins

Authors

Bocus M.; Hajek J.; Liao Y.; Sels B. F.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

2019

[Poster] Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins

Authors

Bocus M.; Hajek J.; Liao Y.; Sels B. F.; Van Speybroeck V.

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

[Poster] First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites

Authors

Bocus M.; Hajek J.; Liao Y.; Sels B. F.; Van Speybroeck V.

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

2018

[Poster] Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Authors

Caratelli C.; Hajek J.; Rogge S. M. J.; Vandenbrande S.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

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

2017

[Poster] Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Authors

Bailleul S.; De Wispelaere K.; Hajek J.; Demuynck R.; Van Speybroeck V.

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

[Poster] Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Bueken B.; Waroquier M.; De Vos D.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

2016

[Poster] Generation of active sites in UiO-66 with their application in catalysis

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

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

[Poster] Catalytic sites on UiO-66 for Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Annual IAP meeting (2016), Liège, BE, 12/09/2016

[Poster] Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

2015

[Poster] Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks

Authors

Hajek J.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Van de Voorde B.; Bueken B.; De Vos D.

EuroMOF2015: 1st European Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, DE, 11/10/2015 - 14/10/2015

[Poster] Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; Waroquier M.; Van Speybroeck V.; De Vos D.

EuroMOF2015: 1st European Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, DE, 11/10/2015 - 14/10/2015

2014

[Poster] Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization

Authors

Vandichel M.; Hajek J.; De Vos D.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Modeling aldol condensations in UiO-66 type materials

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, NL, 10/03/2014

[Poster] Modeling aldol condensations in UiO-66 type materials

Authors

Hajek J.; Vandichel M.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

MolSim 2014, Amsterdam, NL, 06/01/2014 - 17/01/2014

2013

[Poster] Detail insight in the catalytic activity of UiO-66 type materials

Authors

Vandichel M.; Hajek J.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Julianna Hajek

Publications

A1 publications

Published

2020

2019

2018

2017

2016

2015

2014

Other publications

Books [B1/B2/B3]

Book chapter

Dissertations [MSc and PhD]

PhD thesis

2018

Talks

2018

2017

2016

2015

2014

Posters

2020

2019

2018

2017

2016

2015

2014

2013

Contact information

References