Publications Peer reviewed articles (85) Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) Author(s): Sander Vandenhaute, Sven M. J. Rogge , Veronique Van Speybroeck Published in: Frontiers in Chemistry, Issue 9, 2021, ISSN 2296-2646 Publisher: Frontiers Media DOI: 10.3389/fchem.2021.718920 Mobility and Reactivity of Cu + Species in Cu-CHA Catalysts under NH 3 -SCR-NOx Reaction Conditions: Insights from AIMD Simulations Author(s): Reisel Millan, Pieter Cnudde, Veronique van Speybroeck, Mercedes Boronat Published in: JACS Au, 2021, ISSN 2691-3704 Publisher: American Chemical Society DOI: 10.1021/jacsau.1c00337 Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction Author(s): Simon Bailleul, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Published in: Journal of Catalysis, Issue 388, 2020, Page(s) 38-51, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2020.04.015 Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small‐Pore Zeolites Author(s): Pieter Cnudde, Evgeniy A. Redekop, Weili Dai, Natale G. Porcaro, Michel Waroquier, Silvia Bordiga, Michael Hunger, Landong Li, Unni Olsbye, Veronique Van Speybroeck Published in: Angewandte Chemie International Edition, Issue 60/18, 2021, Page(s) 10016-10022, ISSN 1433-7851 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/anie.202017025 Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study Author(s): Liesbeth De Bruecker, Jonas Everaert, Pascal Van Der Voort, Christian V. Stevens, Michel Waroquier, Veronique Van Speybroeck Published in: ChemPhysChem, Issue 21/22, 2020, Page(s) 2489-2505, ISSN 1439-4235 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/cphc.202000592 Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts Author(s): 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 Published in: Nature Materials, Issue 19/10, 2020, Page(s) 1081-1087, ISSN 1476-1122 Publisher: Nature Publishing Group DOI: 10.1038/s41563-020-0800-y Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors Author(s): Pieter Cnudde, Ruben Demuynck, Steven Vandenbrande, Michel Waroquier, German Sastre, Veronique Van Speybroeck Published in: Journal of the American Chemical Society, Issue 142/13, 2020, Page(s) 6007-6017, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.9b10249 Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials Author(s): Sven M. J. Rogge, Pascal G. Yot, Jannick Jacobsen, Francesco Muniz-Miranda, Steven Vandenbrande, Jonas Gosch, Vanessa Ortiz, Ines E. Collings, Sabine Devautour-Vinot, Guillaume Maurin, Norbert Stock, Veronique Van Speybroeck Published in: ACS Materials Letters, Issue 2/4, 2020, Page(s) 438-445, ISSN 2639-4979 Publisher: American Chemical Society DOI: 10.1021/acsmaterialslett.0c00042 Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation Author(s): Lik H. Wee, Steven Vandenbrande, Sven M. J. Rogge, Jelle Wieme, Karel Asselman, Erika O. Jardim, Joaquin Silvestre-Albero, Jorge A. R. Navarro, Veronique Van Speybroeck, Johan A. Martens, Christine E. A. Kirschhock Published in: Journal of the American Chemical Society, Issue 143/13, 2021, Page(s) 4962-4968, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.0c08942 Towards modeling spatiotemporal processes in metal–organic frameworks Author(s): Veronique Van Speybroeck, Sander Vandenhaute, Alexander E.J. Hoffman, Sven M.J. Rogge Published in: Trends in Chemistry, Issue 3/8, 2021, Page(s) 605-619, ISSN 2589-5974 Publisher: New York Elsevier DOI: 10.1016/j.trechm.2021.04.003 Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites Author(s): Jannick Vercammen, Massimo Bocus, Sam Neale, Aram Bugaev, Patrick Tomkins, Julianna Hajek, Sam Van Minnebruggen, Alexander Soldatov, Andraž Krajnc, Gregor Mali, Véronique Van Speybroeck, Dirk E. De Vos Published in: Nature Catalysis, Issue 3/12, 2020, Page(s) 1002-1009, ISSN 2520-1158 Publisher: Springer Nature DOI: 10.1038/s41929-020-00533-6 Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring Author(s): Paul Iacomi, Ji Sun Lee, Louis Vanduyfhuys, Kyung Ho Cho, Pierre Fertey, Jelle Wieme, Dominique Granier, Guillaume Maurin, Veronique Van Speybroeck, Jong-San Chang, Pascal G. Yot Published in: Chemical Science, Issue 12/15, 2021, Page(s) 5682-5687, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d1sc00205h Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations Author(s): Aran Lamaire, Jelle Wieme, Alexander E. J. Hoffman, Veronique Van Speybroeck Published in: Faraday Discussions, Issue 225, 2021, Page(s) 301-323, ISSN 1359-6640 Publisher: Royal Society of Chemistry DOI: 10.1039/d0fd00025f Strongly Reducing (Diarylamino)benzene-Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H 2 O 2 Generation Author(s): Chidharth Krishnaraj, Himanshu Sekhar Jena, Laurens Bourda, Andreas Laemont, Pradip Pachfule, Jérôme Roeser, C. Vinod Chandran, Sander Borgmans, Sven M. J. Rogge, Karen Leus, Christian V. Stevens, Johan A. Martens, Veronique Van Speybroeck, Eric Breynaert, Arne Thomas, Pascal Van Der Voort Published in: Journal of the American Chemical Society, Issue 142/47, 2020, Page(s) 20107-20116, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.0c09684 Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage Author(s): Jelle Wieme, Veronique Van Speybroeck Published in: Journal of Materials Chemistry A, Issue 9/8, 2021, Page(s) 4898-4906, ISSN 2050-7488 Publisher: Royal Society of Chemistry DOI: 10.1039/d0ta09462e Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X‐Ray Diffraction Protocol Author(s): Sander Borgmans, Sven M. J. Rogge, Juul S. De Vos, Christian V. Stevens, Pascal Van Der Voort, Veronique Van Speybroeck Published in: Angewandte Chemie International Edition, Issue 60/16, 2021, Page(s) 8913-8922, ISSN 1433-7851 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/anie.202017153 Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields Author(s): Steven Vandenbrande, Toon Verstraelen, Juan José Gutiérrez-Sevillano, Michel Waroquier, Veronique Van Speybroeck Published in: The Journal of Physical Chemistry C, Issue 121/45, 2017, Page(s) 25309-25322, ISSN 1932-7447 Publisher: American Chemical Society DOI: 10.1021/acs.jpcc.7b08971 Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations Author(s): Ruben Demuynck, Sven M. J. Rogge, Louis Vanduyfhuys, Jelle Wieme, Michel Waroquier, Veronique Van Speybroeck Published in: Journal of Chemical Theory and Computation, Issue 13/12, 2017, Page(s) 5861-5873, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.7b01014 Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals Author(s): L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-017-02666-y Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks Author(s): Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Published in: Accounts of Chemical Research, Issue 51/1, 2018, Page(s) 138-148, ISSN 0001-4842 Publisher: American Chemical Society DOI: 10.1021/acs.accounts.7b00404 Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification Author(s): Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabrés i Xamena, Veronique Van Speybroeck Published in: Journal of Catalysis, Issue 352, 2017, Page(s) 401-414, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2017.06.014 The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions Author(s): Julianna Hajek, Bart Bueken, Michel Waroquier, Dirk De Vos, Veronique Van Speybroeck Published in: ChemCatChem, Issue 9/12, 2017, Page(s) 2203-2210, ISSN 1867-3880 Publisher: Wiley - VCH Verlag GmbH & CO. KGaA DOI: 10.1002/cctc.201601689 Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane Author(s): Juan S. Martinez-Espin, Kristof De Wispelaere, Marius Westgård Erichsen, Stian Svelle, Ton V.W. Janssens, Veronique Van Speybroeck, Pablo Beato, Unni Olsbye Published in: Journal of Catalysis, Issue 349, 2017, Page(s) 136-148, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2017.03.007 Metal–organic and covalent organic frameworks as single-site catalysts Author(s): 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. Llabrés i Xamena, V. Van Speybroeck, J. Gascon Published in: Chemical Society Reviews, Issue 46/11, 2017, Page(s) 3134-3184, ISSN 0306-0012 Publisher: Royal Society of Chemistry DOI: 10.1039/C7CS00033B Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering Author(s): Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Veronique Van Speybroeck, Kurt Lejaeghere Published in: Chemistry of Materials, Issue 29/7, 2017, Page(s) 3006-3019, ISSN 0897-4756 Publisher: American Chemical Society DOI: 10.1021/acs.chemmater.6b05444 Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach Author(s): Alexander E. J. Hoffman, Louis Vanduyfhuys, Irena Nevjestić, Jelle Wieme, Sven M. J. Rogge, Hannes Depauw, Pascal Van Der Voort, Henk Vrielinck, Veronique Van Speybroeck Published in: The Journal of Physical Chemistry C, Issue 122/5, 2018, Page(s) 2734-2746, ISSN 1932-7447 Publisher: American Chemical Society DOI: 10.1021/acs.jpcc.7b11031 Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66 Author(s): Chiara Caratelli, Julianna Hajek, Sven M. J. Rogge, Steven Vandenbrande, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck Published in: ChemPhysChem, Issue 19/4, 2018, Page(s) 420-429, ISSN 1439-4235 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/cphc.201701109 On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework Author(s): Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Published in: Chemical Science, Issue 9/10, 2018, Page(s) 2723-2732, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/C7SC04947A Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks Author(s): L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck Published in: Journal of Computational Chemistry, 2018, ISSN 0192-8651 Publisher: John Wiley & Sons Inc. DOI: 10.1002/jcc.25173 Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process Author(s): Irina Yarulina, Kristof De Wispelaere, Simon Bailleul, Joris Goetze, Mike Radersma, Edy Abou-Hamad, Ina Vollmer, Maarten Goesten, Brahim Mezari, Emiel J. M. Hensen, Juan S. Martínez-Espín, Magnus Morten, Sharon Mitchell, Javier Perez-Ramirez, Unni Olsbye, Bert M. Weckhuysen, Veronique Van Speybroeck, Freek Kapteijn, Jorge Gascon Published in: Nature Chemistry, Issue 10/8, 2018, Page(s) 804-812, ISSN 1755-4330 Publisher: Nature Publishing Group DOI: 10.1038/s41557-018-0081-0 How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 Author(s): Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, Ruben Demuynck, Jeroen Van der Mynsbrugge, Michel Waroquier, Veronique Van Speybroeck Published in: ACS Catalysis, Issue 8/10, 2018, Page(s) 9579-9595, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.8b01779 A protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks Author(s): Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Published in: Journal of Chemical Theory and Computation, 2018, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b00725 Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks Author(s): J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-018-07298-4 Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks Author(s): M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck Published in: CrystEngComm, Issue 18 (37), 2016, Page(s) 7056-7069, ISSN 1466-8033 Publisher: Royal Society of Chemistry DOI: 10.1039/C6CE01027J Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions Author(s): K. De Wispelaere, S. Bailleul, V. Van Speybroeck Published in: Catalysis Science & Technology, Issue 6, 2016, Page(s) 2686 – 2705, ISSN 2044-4753 Publisher: Royal Society of Chemistry DOI: 10.1039/c5cy02073e Vibrational fingerprint of the absorption properties of UiO-type MOF materials Author(s): A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet Published in: Theoretical Chemistry Accounts, Issue 135 (4): 102, 2016, ISSN 1432-881X Publisher: Springer Verlag DOI: 10.1007/s00214-016-1842-8 Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion Author(s): S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck Published in: Chemistry of Materials, Issue 28 (16), 2016, Page(s) 5721-5732, ISSN 0897-4756 Publisher: American Chemical Society DOI: 10.1021/acs.chemmater.6b01956 A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation Author(s): B. Bueken, F. Vermoortele, M.J. Cliffe, M.T. Wharmby, D. Foucher, J. Wieme, L. Vanduyfhuys, C. Martineau, N. Stock, F. Taulelle, V. Van Speybroeck, A.L. Goodwin, D. De Vos Published in: Chemistry - A European Journal, Issue 2016, 22, 2016, Page(s) 1-5, ISSN 0947-6539 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/chem.201600330 Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection Author(s): 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 Published in: CHEMICAL SCIENCE, Issue 7 (9), 2016, Page(s) 5827 - 5832, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/C6SC00987E Is the error on first-principles volume predictions absolute or relative? Author(s): K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier Published in: COMPUTATIONAL MATERIALS SCIENCE, Issue 117, 2016, Page(s) 390-396, ISSN 0927-0256 Publisher: Elsevier BV DOI: 10.1016/j.commatsci.2016.01.039 The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions Author(s): S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen Published in: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Issue 13 (1), 2016, Page(s) 161–179, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.6b00969 Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy Author(s): K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez Published in: ACS CATALYSIS, Issue 6 (3), 2016, Page(s) 1991 - 2002, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.5b02139 Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium Author(s): 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 Published in: ChemCatChem, Issue 8 (19), 2016, Page(s) 3057–3063, ISSN 1867-3880 Publisher: Wiley - VCH Verlag GmbH & CO. KGaA DOI: 10.1002/cctc.201600650 Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 Author(s): P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck Published in: Journal of Catalysis, Issue 345, 2017, Page(s) 53-69, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2016.11.010 Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations Author(s): J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck Published in: Journal of Physical Chemistry C, Issue 120 (27), 2016, Page(s) 14934-14947, ISSN 1932-7447 Publisher: American Chemical Society DOI: 10.1021/acs.jpcc.6b04422 Mechanical energy storage performance of an aluminum fumarate metal-organic framework Author(s): 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 Published in: Chemical Science, Issue 7, 2016, Page(s) 446 - 450, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/C5SC02794B Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods Author(s): T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck Published in: ChemPhysChem, Issue 17 (21), 2016, ISSN 1439-4235 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/cphc.201600734 A comparison of barostats for the mechanical characterization of metal-organic frameworks Author(s): S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck Published in: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Issue 11 (12), 2015, Page(s) 5583 - 5597, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.5b00748 Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites Author(s): A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck Published in: Journal of Physical Chemistry C, Issue 119 (41), 2015, Page(s) 23721-23734, ISSN 1932-7447 Publisher: American Chemical Society DOI: 10.1021/acs.jpcc.5b06010 Advances in theory and their application within the field of zeolite chemistry Author(s): Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow Published in: Chem. Soc. Rev., Issue 44/20, 2015, Page(s) 7044-7111, ISSN 0306-0012 Publisher: Royal Society of Chemistry DOI: 10.1039/C5CS00029G Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics Author(s): K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck Published in: Chemistry - A European Journal, Issue 21 (26), 2015, Page(s) 9385 - 9396, ISSN 0947-6539 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/chem.201500473 Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks Author(s): J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck Published in: Journal of Catalysis, Issue 331, 2015, Page(s) 1-12, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2015.08.015 Cutting the cost of carbon capture: a case for carbon capture and utilization Author(s): L. Joos, J. Huck, V. Van Speybroeck, B. Smit Published in: Faraday Discussions, Issue 192, 2016, Page(s) 391-414, ISSN 1359-6640 Publisher: Royal Society of Chemistry DOI: 10.1039/C6FD00031B On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K Author(s): J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck Published in: Journal of Catalysis, Issue 340, 2016, Page(s) 227 - 235, ISSN 0021-9517 Publisher: Academic Press DOI: 10.1016/j.jcat.2016.05.018 Minimal basis iterative stockholder: atoms in molecules for force-field development Author(s): T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers Published in: Journal of Chemical Theory and Computation (JCTC), Issue 12(8), 2016, Page(s) 3894-3912, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.6b00456 Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration Author(s): Padmini Ramaswamy, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin Published in: Journal of Materials Chemistry A, Issue 5/22, 2017, Page(s) 11047-11054, ISSN 2050-7488 Publisher: Royal Society of Chemistry DOI: 10.1039/c7ta01559c Ab Initio Evaluation of Henry Coefficients Using Importance Sampling Author(s): Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen Published in: Journal of Chemical Theory and Computation, Issue 14/12, 2018, Page(s) 6359-6369, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b00892 i-PI 2.0: A universal force engine for advanced molecular simulations Author(s): Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich Published in: Computer Physics Communications, Issue 236, 2019, Page(s) 214-223, ISSN 0010-4655 Publisher: Elsevier BV DOI: 10.1016/j.cpc.2018.09.020 Effect of Zeolite Topology and Reactor Configuration on the Direct Conversion of CO 2 to Light Olefins and Aromatics Author(s): Adrian Ramirez, Abhishek Dutta Chowdhury, Abhay Dokania, Pieter Cnudde, Mustafa Caglayan, Irina Yarulina, Edy Abou-Hamad, Lieven Gevers, Samy Ould-Chikh, Kristof De Wispelaere, Veronique van Speybroeck, Jorge Gascon Published in: ACS Catalysis, Issue 9/7, 2019, Page(s) 6320-6334, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.9b01466 Thermal unequilibrium of strained black CsPbI 3 thin films Author(s): Julian A. Steele, Handong Jin, Iurii Dovgaliuk, Robert F. Berger, Tom Braeckevelt, Haifeng Yuan, Cristina Martin, Eduardo Solano, Kurt Lejaeghere, Sven M. J. Rogge, Charlotte Notebaert, Wouter Vandezande, Kris P. F. Janssen, Bart Goderis, Elke Debroye, Ya-Kun Wang, Yitong Dong, Dongxin Ma, Makhsud Saidaminov, Hairen Tan, Zhenghong Lu, Vadim Dyadkin, Dmitry Chernyshov, Veronique Van Speybroeck, Edw Published in: Science, Issue 365/6454, 2019, Page(s) 679-684, ISSN 0036-8075 Publisher: American Association for the Advancement of Science DOI: 10.1126/science.aax3878 Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site Author(s): Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye, Kristof De Wispelaere Published in: ACS Catalysis, Issue 9/6, 2019, Page(s) 5645-5650, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.9b00721 A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion Author(s): Simon Bailleul, Irina Yarulina, Alexander E. J. Hoffman, Abhay Dokania, Edy Abou-Hamad, Abhishek Dutta Chowdhury, Giovanni Pieters, Julianna Hajek, Kristof De Wispelaere, Michel Waroquier, Jorge Gascon, Veronique Van Speybroeck Published in: Journal of the American Chemical Society, Issue 141/37, 2019, Page(s) 14823-14842, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.9b07484 Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective Author(s): Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck Published in: ACS Applied Materials & Interfaces, Issue 11/42, 2019, Page(s) 38697-38707, ISSN 1944-8244 Publisher: American Chemical Society DOI: 10.1021/acsami.9b12533 Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations Author(s): Simon Bailleul, Sven M. J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck Published in: ChemCatChem, Issue 11/16, 2019, Page(s) 3993-4010, ISSN 1867-3880 Publisher: Wiley - VCH Verlag GmbH & CO. KGaA DOI: 10.1002/cctc.201900618 Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes Author(s): Sven M. J. Rogge, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez‐Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck Published in: Advanced Theory and Simulations, Issue 2/4, 2019, Page(s) 1800177, ISSN 2513-0390 Publisher: WILEY-V C H VERLAG GMBH DOI: 10.1002/adts.201800177 Pillared-layered metal–organic frameworks for mechanical energy storage applications Author(s): Jelle Wieme, Sven M. J. Rogge, Pascal G. Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, Veronique Van Speybroeck Published in: Journal of Materials Chemistry A, Issue 7/39, 2019, Page(s) 22663-22674, ISSN 2050-7488 Publisher: Royal Society of Chemistry DOI: 10.1039/c9ta01586h The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) Author(s): Alexander E.J. Hoffman, Jelle Wieme, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck Published in: Zeitschrift für Kristallographie - Crystalline Materials, Issue 234/7-8, 2019, Page(s) 529-545, ISSN 2196-7105 Publisher: WALTER DE GRUYTER GMBH DOI: 10.1515/zkri-2018-2154 On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 Author(s): Aran Lamaire, Jelle Wieme, Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Published in: The Journal of Chemical Physics, Issue 150/9, 2019, Page(s) 094503, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5085649 Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes Author(s): Chiara Caratelli, Julianna Hajek, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck Published in: Chemistry – A European Journal, Issue 25/67, 2019, Page(s) 15315-15325, ISSN 0947-6539 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/chem.201903178 Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals Author(s): Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-019-12754-w Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals Author(s): L. Vanduyfhuys, V. Van Speybroeck Published in: Communications Physics, Issue 2/1, 2019, ISSN 2399-3650 Publisher: NATURE PUBLISHING GROUP DOI: 10.1038/s42005-019-0204-y Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker Author(s): Xiao Feng, Julianna Hajek, Himanshu Sekhar Jena, Guangbo Wang, Savita K.P. Veerapandian, Rino Morent, Nathalie De Geyter, Karen Leyssens, Alexander E.J. Hoffman, Vera Meynen, Carlos Marquez, Dirk E. De Vos, Veronique Van Speybroeck, Karen Leus, Pascal Van Der Voort Published in: Journal of the American Chemical Society, Issue 142/6, 2020, Page(s) 3174-3183, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.9b13070 Collective action of water molecules in zeolite dealumination Author(s): Malte Nielsen, Anders Hafreager, Rasmus Yding Brogaard, Kristof De Wispelaere, Hanne Falsig, Pablo Beato, Veronique Van Speybroeck, Stian Svelle Published in: Catalysis Science & Technology, Issue 9/14, 2019, Page(s) 3721-3725, ISSN 2044-4753 Publisher: Royal Society of Chemistry DOI: 10.1039/c9cy00624a Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations Author(s): Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti Published in: Journal of Chemical Theory and Computation, Issue 15/5, 2019, Page(s) 3237-3249, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b01297 Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal–Organic Framework UiO-66 Author(s): Joao Marreiros, Chiara Caratelli, Julianna Hajek, Andraž Krajnc, Guillaume Fleury, Bart Bueken, Dirk E. De Vos, Gregor Mali, Maarten B. J. Roeffaers, Veronique Van Speybroeck, Rob Ameloot Published in: Chemistry of Materials, Issue 31/4, 2019, Page(s) 1359-1369, ISSN 0897-4756 Publisher: American Chemical Society DOI: 10.1021/acs.chemmater.8b04734 Hydrogen Transfer versus Methylation: On the Genesis of Aromatics Formation in the Methanol-To-Hydrocarbons Reaction over H-ZSM-5 Author(s): Juan S. Martínez-Espín, Kristof De Wispelaere, Ton V. W. Janssens, Stian Svelle, Karl Petter Lillerud, Pablo Beato, Veronique Van Speybroeck, Unni Olsbye Published in: ACS Catalysis, Issue 7/9, 2017, Page(s) 5773-5780, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.7b01643 Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes Author(s): Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V. Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck Published in: The Journal of Physical Chemistry A, Issue 123/32, 2019, Page(s) 6854-6867, ISSN 1089-5639 Publisher: American Chemical Society DOI: 10.1021/acs.jpca.9b05216 Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning Author(s): Peyman Z. Moghadam, Sven M.J. Rogge, Aurelia Li, Chun-Man Chow, Jelle Wieme, Noushin Moharrami, Marta Aragones-Anglada, Gareth Conduit, Diego A. Gomez-Gualdron, Veronique Van Speybroeck, David Fairen-Jimenez Published in: Matter, Issue 1/1, 2019, Page(s) 219-234, ISSN 2590-2385 Publisher: ELSEVIER DOI: 10.1016/j.matt.2019.03.002 Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO 2 permeation for a more rational MMM development Author(s): Raymond Thür, Daan Van Havere, Niels Van Velthoven, Simon Smolders, Aran Lamaire, Jelle Wieme, Veronique Van Speybroeck, Dirk De Vos, Ivo F. J. Vankelecom Published in: Journal of Materials Chemistry A, Issue 9/21, 2021, Page(s) 12782-12796, ISSN 2050-7488 Publisher: Royal Society of Chemistry DOI: 10.1039/d0ta10207e Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines Author(s): Elias Van Den Broeck, Bart Verbraeken, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Toon Verstraelen, Kristof Van Hecke, Valentin Victor Jerca, Saron Catak, Richard Hoogenboom, Veronique Van Speybroeck Published in: Macromolecules, Issue 53/10, 2020, Page(s) 3832-3846, ISSN 0024-9297 Publisher: American Chemical Society DOI: 10.1021/acs.macromol.0c00865 Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations Author(s): Stefan A. F. Nastase, Pieter Cnudde, Louis Vanduyfhuys, Kristof De Wispelaere, Veronique Van Speybroeck, C. Richard A. Catlow, Andrew J. Logsdail Published in: ACS Catalysis, Issue 10/15, 2020, Page(s) 8904-8915, ISSN 2155-5435 Publisher: American Chemical Society DOI: 10.1021/acscatal.0c01454 Interfacial study of clathrates confined in reversed silica pores Author(s): Paulo G. M. Mileo, Sven M. J. Rogge, Maarten Houlleberghs, Eric Breynaert, Johan A. Martens, Veronique Van Speybroeck Published in: Journal of Materials Chemistry A, 2021, ISSN 2050-7488 Publisher: Royal Society of Chemistry DOI: 10.1039/d1ta03105h Coordination and activation of nitrous oxide by iron zeolites Author(s): Max L. Bols, Benjamin E. R. Snyder, Hannah M. Rhoda, Pieter Cnudde, Ghinwa Fayad, Robert A. Schoonheydt, Veronique Van Speybroeck, Edward I. Solomon, Bert F. Sels Published in: Nature Catalysis, Issue 4/4, 2021, Page(s) 332-340, ISSN 2520-1158 Publisher: Springer Nature DOI: 10.1038/s41929-021-00602-4 Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH 3 –SCR–NO x ) Conditions Author(s): Reisel Millan, Pieter Cnudde, Alexander E. J. Hoffman, Christian W. Lopes, Patricia Concepción, Veronique van Speybroeck, Mercedes Boronat Published in: The Journal of Physical Chemistry Letters, Issue 11/23, 2020, Page(s) 10060-10066, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.0c03020 High-rate nanofluidic energy absorption in porous zeolitic frameworks Author(s): Yueting Sun, Sven M. J. Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R. Siviour, Veronique Van Speybroeck, Jin-Chong Tan Published in: Nature Materials, Issue 20/7, 2021, Page(s) 1015-1023, ISSN 1476-1122 Publisher: Nature Publishing Group DOI: 10.1038/s41563-021-00977-6 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
