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Project publications (A1)

M. Bocus, L. Vanduyfhuys, F. De Proft, B.M. Weckhuysen, V. Van Speybroeck

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

JACS Au (Journal of the American Chemical Society) 2, 2, 502-514 (2022)

https://doi.org/10.1021/jacsau.1c00544

I. Lezcano-Gonzalez, E. Campbell, A.E.J. Hoffman, M. Bocus, I.V. Sazanovich, M. Towrie, M. Agote-Aran, E.K. Gibson, A. Greenaway, K. De Wispelaere, V. Van Speybroeck, A.M. Beale

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

Nature Materials 19, 1081–1087 (2020)

http://dx.doi.org/10.1038/s41563-020-0800-y

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

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

JACS (Journal of the American Chemical Society) 142 (6), 3174-3183 (2020)

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

S. De Waele, K. Lejaeghere, E. Leunis, L. Duprez, S. Cottenier

A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

Journal of Alloys and Compounds 775, 758-768 (2019)

http://dx.doi.org/10.1016/j.jallcom.2018.09.356

J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Nature Communications 9, 4899 (2018)

http://dx.doi.org/10.1038/s41467-018-07298-4

K. De Wispelaere, J. S. Martínez-Espín, M. J. Hoffmann, S. Svelle, U. Olsbye, T. Bligaard

Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments

Catalysis Today 312, 35-43 (2018)

http://dx.doi.org/10.1016/j.cattod.2018.02.042

K. Hendrickx, J.J. Joos, A. De Vos, D. Poelman, P. F. Smet, V. Van Speybroeck, P. Van der Voort, K. Lejaeghere

Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure

Inorganic Chemistry 57, 5463-5474 (2018)

http://dx.doi.org/10.1021/acs.inorgchem.8b00425

J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5

ACS Catalysis 7, 5773–5780 (2017)

http://dx.doi.org/10.1021/acscatal.7b01643

A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere

Missing linkers: an alternative pathway to UiO-66 electronic structure engineering

Chemistry of Materials 29 (7), 3006–3019 (2017)

http://dx.doi.org/10.1021/acs.chemmater.6b05444

P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Journal of Catalysis 345, 53-69 (2017)

http://dx.doi.org/10.1016/j.jcat.2016.11.010

T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck

Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods

ChemPhysChem 17 (21), 3447–3459 (2016)

http://dx.doi.org/10.1002/cphc.201600734

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Chemistry of Materials 28 (16), 5721-5732 (2016)

http://dx.doi.org/10.1021/acs.chemmater.6b01956

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

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

CrystEngComm 18 (37), 7056-7069 (2016)

10.1039/C6CE01027J

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

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

Chemical Science 7, 5827-5832 (2016)

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

J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Journal of Catalysis 340, 227 - 235 (2016)

http://dx.doi.org/10.1016/j.jcat.2016.05.018

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Inorganic Chemistry 55 (5), 2402–2412 (2016)

http://dx.doi.org/10.1021/acs.inorgchem.5b02805

P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin

Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Chemical Science 7, 446-450 (2016)

http://dx.doi.org/10.1039/C5SC02794B

J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak

PPV Polymerization via the Gilch Route: Diradical Character of Monomers

Chemistry - A European Journal 21, 19176-19185 (2015)

http://dx.doi.org/10.1002/chem.201501900

B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

Angewandte Chemie int. Ed. 127, 14118 –14123 (2015)

http://dx.doi.org/10.1002/anie.201505512

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

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Journal of Catalysis 331, 1-12 (2015)

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

T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

CrystEngComm 17, 8612–8622 (2015)

http://dx.doi.org/10.1039/C5CE01388G

I. Wauters, H. Goossens, E. Delbeke, K. Muylaert, B.I. Roman, K. Van Hecke, V. Van Speybroeck, C.V. Stevens

Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues

Chemistry - A European Journal 80 (16), 8046-8054 (2015)

http://dx.doi.org/10.1021/acs.joc.5b01161

M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye

How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Journal of Catalysis 328, 186-196 (2015)

http://dx.doi.org/10.1016/j.jcat.2015.01.013

K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Chemistry - A European Journal 21 (26), 9385-9396 (2015)

http://dx.doi.org/10.1002/chem.201500473

P. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, S. Catak, J. van Hest, V. Van Speybroeck, R. Hoogenboom

Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines

Journal of Polymer Science Part A: Polymer Chemistry 7 (17), 2711-2719 (2015)

http://dx.doi.org/10.1002/pola.27733

D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles

Beilstein Journal of Nanotechnology 5, 1738–1748 (2014)

http://dx.doi.org/10.3762/bjnano.5.184

E. Verheyen, L. Joos, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, V. Van Speybroeck, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock

Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study

Materials Horizons Vol. 1 , 582 - 587 (2014)

http://dr.doi.org/10.1039/c4mh00127c

J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

ChemCatChem 6 (7), 1906-1918 (2014)

http://dx.doi.org/10.1002/cctc.201402146

A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet

Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics

Journal of Chemical Physics 140 (2014), 134105 (2014)

http://dx.doi.org/10.1063/1.4869937

I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale

Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems

Physical Chemistry Chemical Physics (PCCP) 16, 1639-1650 (2014)

http://dx.doi.org/10.1039/C3CP54132K

S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

ACS Catalysis 2013 (3), 2556–2567 (2013)

http://dx.doi.org/10.1021/cs400706e

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