Julianna Hajek

Postdoc (EA17)
+32 (0)9 264 65 65
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°021

Ab initio modelling
Metal Organic Frameworks (MOFs)
Catalysis

A1 publications

2019

Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66, J. Marreiros, C. Caratelli, J. Hajek, A. Krajnc, G. Fleury, B. Bueken, D. De Vos, G. Mali, M. Roeffaers, V. Van Speybroeck, R. Ameloot, Chemistry of Materials, 31 (4), 1359-1369, 2019, IF: 9.890, 15/275 [Q1]

2018

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework, J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Chemical Science, 9 (10), 2723-2732, 2018, IF: 8.688, 17/166 [Q1]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66, C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck, ChemPhysChem, 19 (4), 420-429, 2018, IF: 2.947, 11/36 [Q2]

2017

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification, C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck, Journal of Catalysis, 352, 401-414, 2017, IF: 6.844, 5/135 [Q1]
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions, J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck, ChemCatChem, 9 (12), 2203-2210, 2017, IF: 4.803, 29/145 [Q1]
Metal-organic and covalent organic frameworks as single-site catalysts, S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon, Chemical Society Reviews, 46 (11), 3134-3184, 2017, IF: 40.182, 2/171 [Q1]

2016

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium, I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon, ChemCatChem, 8 (19) 3057–3063, 2016, IF: 4.724, 29/144 [Q1]
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks, M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck, CrystEngComm, 18 (37), 7056-7069, 2016, IF: 3.849, 4/26 [Q1]
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection, L. Stassen, B. Bueken, H. Reinsch, J.F.M. Oudenhoven, D. Wouters, J. Hajek, V. Van Speybroeck, N. Stock, P.M. Vereecken, R. Van Schajik, D. De Vos, R. Ameloot, Chemical Science, 7, 5827-5832, 2016, IF: 9.144, [Q1]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K, J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 340, 227 - 235, 2016, IF: 7.354, 4/135 [Q1]

2015

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks, J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 331, 1-12, 2015, IF: 7.354, 4/135 [Q1]
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization, M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, CrystEngComm, 17 (2), 395-406, 2015, IF: 3.849, 4/26 [Q1]

Non CMM publications (A1)

Metabonomic analysis of serum of workers occupationally exposed to arsenic, cadmium and lead for biomarker research: A preliminary study, I. Dudka, B. Kossowska, H. Senhadri, R. Latajka, J. Hajek, R. Andrzejak, J. Antonowicz-Juchniewicz, R. Gancarz, Environment International, 68,71-81, 2014, 5.664, 7/215 [Q1]

A2 publications

B publications

2017

A Theoretical Toolbox for a Better Catalytic Understanding, M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck, Wiley-VCH, ISBN 978-3-527-339, 2017

P1 publications

Keynote / Plenary / Invited talks

Talks

2017

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature, J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
First principle study of active sites on UiO-66 for Fischer esterification, C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions, J. Hajek, B. Beuken, M. Waroquier, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
Active sites engineering in UiO-66 and their application in catalysis, J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, NCCC XVIII, Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification, C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck, NCCC XVIII, Noordwijkerhout, The Netherlands, Sun, 05/03/2017 to Tue, 07/03/2017

2016

Abstract title: Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification., C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck, Chemical Research in Flanders Symposium (CRF-1), Blankenberge, Mon, 24/10/2016 to Wed, 26/10/2016
A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking, P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, J. Hajek, M. Waroquier, V. Van Speybroeck, Chemical Research in Flanders (CRF-1), Blankenberge, Belgium, Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations, J. Hajek, K. De Wispelaere, A. De Vos, M. Waroquier, D. De Vos, V. Van Speybroeck, Annual IAP Meeting IAP-PAI P7/05, Liège, Belgium, Mon, 12/09/2016
Exploring the nature of active sites for catalysis in UiO-66, J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, 252nd American Chemical Society (ACS) National Meeting, Philadelphia, PA, USA, Sun, 21/08/2016 to Thu, 25/08/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5, J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, M. Waroquier, V. Van Speybroeck, 252nd American Chemical Society (ACS) National Meeting, Philadelphia, PA, USA, Sun, 21/08/2016 to Thu, 25/08/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations, P. Cnudde, K. De Wispelaere, J. Hajek, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 18th International Zeolite Conference (IZC18), Rio de Janeiro, Brazil, Sun, 19/06/2016 to Fri, 24/06/2016

2015

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2, J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck, IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations", Leuven, Belgium, Mon, 11/05/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization, M. Vandichel, J. Hajek, D. De Vos, M. Waroquier, V. Van Speybroeck, Hybrid Materials 2015, Sitges, Spain, Mon, 09/03/2015 to Fri, 13/03/2015
Insight in the activity of UiO-66-NH2 for the aldol condensation, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 02/03/2015 to Wed, 04/03/2015

2014

Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2, J. Hajek, M. Vandichel, D. De Vos, M. Waroquier, V. Van Speybroeck, Winter School for Theoretical Chemistry and Spectroscopy, Han-sur-Lesse, Belgium, Mon, 08/12/2014 to Fri, 12/12/2014
Modeling aldol condensations in UiO-66 type materials, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, ChemCys, Blankenberge, Belgium, Thu, 27/02/2014 to Fri, 28/02/2014

Posters

2018

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66, C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck, NCCC XIX, Noordwijkerhout,The Netherlands, Mon, 05/03/2018 to Wed, 07/03/2018

2017

Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms, J. Hajek, K. De Wispelaere, R. Demuynck, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck, Euromof 2017, Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study, S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck, XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII), Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017

2016

Generation of active sites in UiO-66 with their application in catalysis, J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, Chemical Research in Flanders Symposium (CRF-1), Blankenberge, Belgium, Mon, 24/10/2016 to Wed, 26/10/2016
Catalytic sites on UiO-66 for Fischer esterification , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck, IAP meeting, Liege, Mon, 12/09/2016
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck, NCCC XVII, Noordwijkerhout, The Netherlands, Mon, 07/03/2016 to Wed, 09/03/2016

2015

Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization, M. Vandichel, J. Hajek, M. Waroquier, V. Van Speybroeck, D. De Vos, EUROMOF2015, Potsdam am Templiner See (Berlin), Germany, Sun, 11/10/2015 to Wed, 14/10/2015
Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks, J. Hajek, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Van de Voorde, B. Bueken, D. De Vos, EUROMOF2015, Potsdam am Templiner See (Berlin), Germany, Sun, 11/10/2015 to Wed, 14/10/2015

2014

Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, DZA2014, Ghent, Belgium, Tue, 07/10/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, IAP P7/05, Louvain La Neuve, Belgium, Fri, 19/09/2014
Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, IAP P7/05, Louvain La Neuve, Belgium, Fri, 19/09/2014
Modeling aldol condensations in UiO-66 type materials, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, MolSim2014, Amsterdam, The Netherlands, Mon, 06/01/2014 to Fri, 17/01/2014

2013

Detail insight in the catalytic activity of UiO-66 type materials, M. Vandichel, J. Hajek, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013

Dissertations