Julianna Hajek

Ab initio modelling
Metal Organic Frameworks (MOFs)
Catalysis

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A1 Publications

Published

2020

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites , J. Vercammen, M. Bocus, S. E. Neale, A. Bugaev, P. Tomkins, J. Hajek, S. Van Minnebruggen, A. Soldatov, A. Krajnc, G. Mali, V. Van Speybroeck, D. De Vos , Nature Catalysis , 3, 1002-1009 , 2020 , IF: 40.706 , 3 / 163 [Q1]
Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker , X. Feng, J. Hajek, H. S. Jena, G. Wang, S. K. P. Veerapandian, R. Morent, N. De Geyter, K. Leyssens, A.E.J. Hoffman, V. Meynen, C. Marquez, D. De Vos, V. Van Speybroeck, K. Leus, P. Van der Voort , JACS (Journal of the American Chemical Society) , 142 (6), 3174-3183 , 2020 , IF: 14.695 , 12/172 [Q1]

2019

Dynamic interplay between defective UiO-66 and protic solvents in activated processes , C. Caratelli, J. Hajek, E.J. Meijer, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 25 (67), 15315-15325 , 2019 , IF: 5.160 , 37/172 [Q1]
A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , S. Bailleul, I. Yarulina, A.E.J. Hoffman, A. Dokania, E. Abou-Hamad, A. Dutta Chowdhury, G. Pieters, J. Hajek, K. De Wispelaere, M. Waroquier, J. Gascon, V. Van Speybroeck , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 , IF: 14.695 , 12/172 [Q1]
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: 3.077 , 10/36 [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]

Other 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

Dissertations

(D1) , Advanced Molecular Simulations to Study Defects and Nature of Active Sites in Zirconium Based Metal-Organic Frameworks for Catalysis , J. Hajek , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 23/05/2018

Keynote / Plenary / Invited talks

Talks

2018

Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018

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

2020

Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Nederlands , Mon, 06/01/2020 to Fri, 17/01/2020

2019

Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , EuropaCat 2019 , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , NCCC XX , Noordwijkerhout,The Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019

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

Funding