Publikacje Peer reviewed articles (85) Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) Autorzy: Sander Vandenhaute, Sven M. J. Rogge , Veronique Van Speybroeck Opublikowane w: Frontiers in Chemistry, Numer 9, 2021, ISSN 2296-2646 Wydawca: 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 Autorzy: Reisel Millan, Pieter Cnudde, Veronique van Speybroeck, Mercedes Boronat Opublikowane w: JACS Au, 2021, ISSN 2691-3704 Wydawca: American Chemical Society DOI: 10.1021/jacsau.1c00337 Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction Autorzy: Simon Bailleul, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Journal of Catalysis, Numer 388, 2020, Strona(/y) 38-51, ISSN 0021-9517 Wydawca: 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 Autorzy: Pieter Cnudde, Evgeniy A. Redekop, Weili Dai, Natale G. Porcaro, Michel Waroquier, Silvia Bordiga, Michael Hunger, Landong Li, Unni Olsbye, Veronique Van Speybroeck Opublikowane w: Angewandte Chemie International Edition, Numer 60/18, 2021, Strona(/y) 10016-10022, ISSN 1433-7851 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/anie.202017025 Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study Autorzy: Liesbeth De Bruecker, Jonas Everaert, Pascal Van Der Voort, Christian V. Stevens, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: ChemPhysChem, Numer 21/22, 2020, Strona(/y) 2489-2505, ISSN 1439-4235 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/cphc.202000592 Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts Autorzy: 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 Opublikowane w: Nature Materials, Numer 19/10, 2020, Strona(/y) 1081-1087, ISSN 1476-1122 Wydawca: 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 Autorzy: Pieter Cnudde, Ruben Demuynck, Steven Vandenbrande, Michel Waroquier, German Sastre, Veronique Van Speybroeck Opublikowane w: Journal of the American Chemical Society, Numer 142/13, 2020, Strona(/y) 6007-6017, ISSN 0002-7863 Wydawca: American Chemical Society DOI: 10.1021/jacs.9b10249 Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials Autorzy: 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 Opublikowane w: ACS Materials Letters, Numer 2/4, 2020, Strona(/y) 438-445, ISSN 2639-4979 Wydawca: 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 Autorzy: 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 Opublikowane w: Journal of the American Chemical Society, Numer 143/13, 2021, Strona(/y) 4962-4968, ISSN 0002-7863 Wydawca: American Chemical Society DOI: 10.1021/jacs.0c08942 Towards modeling spatiotemporal processes in metal–organic frameworks Autorzy: Veronique Van Speybroeck, Sander Vandenhaute, Alexander E.J. Hoffman, Sven M.J. Rogge Opublikowane w: Trends in Chemistry, Numer 3/8, 2021, Strona(/y) 605-619, ISSN 2589-5974 Wydawca: 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 Autorzy: 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 Opublikowane w: Nature Catalysis, Numer 3/12, 2020, Strona(/y) 1002-1009, ISSN 2520-1158 Wydawca: Springer Nature DOI: 10.1038/s41929-020-00533-6 Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring Autorzy: 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 Opublikowane w: Chemical Science, Numer 12/15, 2021, Strona(/y) 5682-5687, ISSN 2041-6520 Wydawca: 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 Autorzy: Aran Lamaire, Jelle Wieme, Alexander E. J. Hoffman, Veronique Van Speybroeck Opublikowane w: Faraday Discussions, Numer 225, 2021, Strona(/y) 301-323, ISSN 1359-6640 Wydawca: 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 Autorzy: 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 Opublikowane w: Journal of the American Chemical Society, Numer 142/47, 2020, Strona(/y) 20107-20116, ISSN 0002-7863 Wydawca: American Chemical Society DOI: 10.1021/jacs.0c09684 Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage Autorzy: Jelle Wieme, Veronique Van Speybroeck Opublikowane w: Journal of Materials Chemistry A, Numer 9/8, 2021, Strona(/y) 4898-4906, ISSN 2050-7488 Wydawca: Royal Society of Chemistry DOI: 10.1039/d0ta09462e Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X‐Ray Diffraction Protocol Autorzy: Sander Borgmans, Sven M. J. Rogge, Juul S. De Vos, Christian V. Stevens, Pascal Van Der Voort, Veronique Van Speybroeck Opublikowane w: Angewandte Chemie International Edition, Numer 60/16, 2021, Strona(/y) 8913-8922, ISSN 1433-7851 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/anie.202017153 Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields Autorzy: Steven Vandenbrande, Toon Verstraelen, Juan José Gutiérrez-Sevillano, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: The Journal of Physical Chemistry C, Numer 121/45, 2017, Strona(/y) 25309-25322, ISSN 1932-7447 Wydawca: 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 Autorzy: Ruben Demuynck, Sven M. J. Rogge, Louis Vanduyfhuys, Jelle Wieme, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Journal of Chemical Theory and Computation, Numer 13/12, 2017, Strona(/y) 5861-5873, ISSN 1549-9618 Wydawca: American Chemical Society DOI: 10.1021/acs.jctc.7b01014 Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals Autorzy: L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck Opublikowane w: Nature Communications, Numer 9/1, 2018, ISSN 2041-1723 Wydawca: Nature Publishing Group DOI: 10.1038/s41467-017-02666-y Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks Autorzy: Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Accounts of Chemical Research, Numer 51/1, 2018, Strona(/y) 138-148, ISSN 0001-4842 Wydawca: 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 Autorzy: Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabrés i Xamena, Veronique Van Speybroeck Opublikowane w: Journal of Catalysis, Numer 352, 2017, Strona(/y) 401-414, ISSN 0021-9517 Wydawca: Academic Press DOI: 10.1016/j.jcat.2017.06.014 The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions Autorzy: Julianna Hajek, Bart Bueken, Michel Waroquier, Dirk De Vos, Veronique Van Speybroeck Opublikowane w: ChemCatChem, Numer 9/12, 2017, Strona(/y) 2203-2210, ISSN 1867-3880 Wydawca: 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 Autorzy: Juan S. Martinez-Espin, Kristof De Wispelaere, Marius Westgård Erichsen, Stian Svelle, Ton V.W. Janssens, Veronique Van Speybroeck, Pablo Beato, Unni Olsbye Opublikowane w: Journal of Catalysis, Numer 349, 2017, Strona(/y) 136-148, ISSN 0021-9517 Wydawca: Academic Press DOI: 10.1016/j.jcat.2017.03.007 Metal–organic and covalent organic frameworks as single-site catalysts Autorzy: 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 Opublikowane w: Chemical Society Reviews, Numer 46/11, 2017, Strona(/y) 3134-3184, ISSN 0306-0012 Wydawca: Royal Society of Chemistry DOI: 10.1039/C7CS00033B Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering Autorzy: Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Veronique Van Speybroeck, Kurt Lejaeghere Opublikowane w: Chemistry of Materials, Numer 29/7, 2017, Strona(/y) 3006-3019, ISSN 0897-4756 Wydawca: 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 Autorzy: 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 Opublikowane w: The Journal of Physical Chemistry C, Numer 122/5, 2018, Strona(/y) 2734-2746, ISSN 1932-7447 Wydawca: American Chemical Society DOI: 10.1021/acs.jpcc.7b11031 Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66 Autorzy: Chiara Caratelli, Julianna Hajek, Sven M. J. Rogge, Steven Vandenbrande, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: ChemPhysChem, Numer 19/4, 2018, Strona(/y) 420-429, ISSN 1439-4235 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/cphc.201701109 On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework Autorzy: Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Chemical Science, Numer 9/10, 2018, Strona(/y) 2723-2732, ISSN 2041-6520 Wydawca: 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 Autorzy: L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck Opublikowane w: Journal of Computational Chemistry, 2018, ISSN 0192-8651 Wydawca: John Wiley & Sons Inc. DOI: 10.1002/jcc.25173 Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process Autorzy: 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 Opublikowane w: Nature Chemistry, Numer 10/8, 2018, Strona(/y) 804-812, ISSN 1755-4330 Wydawca: Nature Publishing Group DOI: 10.1038/s41557-018-0081-0 How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 Autorzy: Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, Ruben Demuynck, Jeroen Van der Mynsbrugge, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: ACS Catalysis, Numer 8/10, 2018, Strona(/y) 9579-9595, ISSN 2155-5435 Wydawca: 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 Autorzy: Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Journal of Chemical Theory and Computation, 2018, ISSN 1549-9618 Wydawca: American Chemical Society DOI: 10.1021/acs.jctc.8b00725 Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks Autorzy: J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck Opublikowane w: Nature Communications, Numer 9/1, 2018, ISSN 2041-1723 Wydawca: Nature Publishing Group DOI: 10.1038/s41467-018-07298-4 Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks Autorzy: M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck Opublikowane w: CrystEngComm, Numer 18 (37), 2016, Strona(/y) 7056-7069, ISSN 1466-8033 Wydawca: Royal Society of Chemistry DOI: 10.1039/C6CE01027J Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions Autorzy: K. De Wispelaere, S. Bailleul, V. Van Speybroeck Opublikowane w: Catalysis Science & Technology, Numer 6, 2016, Strona(/y) 2686 – 2705, ISSN 2044-4753 Wydawca: Royal Society of Chemistry DOI: 10.1039/c5cy02073e Vibrational fingerprint of the absorption properties of UiO-type MOF materials Autorzy: A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet Opublikowane w: Theoretical Chemistry Accounts, Numer 135 (4): 102, 2016, ISSN 1432-881X Wydawca: 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 Autorzy: S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck Opublikowane w: Chemistry of Materials, Numer 28 (16), 2016, Strona(/y) 5721-5732, ISSN 0897-4756 Wydawca: American Chemical Society DOI: 10.1021/acs.chemmater.6b01956 A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation Autorzy: 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 Opublikowane w: Chemistry - A European Journal, Numer 2016, 22, 2016, Strona(/y) 1-5, ISSN 0947-6539 Wydawca: 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 Autorzy: 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 Opublikowane w: CHEMICAL SCIENCE, Numer 7 (9), 2016, Strona(/y) 5827 - 5832, ISSN 2041-6520 Wydawca: Royal Society of Chemistry DOI: 10.1039/C6SC00987E Is the error on first-principles volume predictions absolute or relative? Autorzy: K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier Opublikowane w: COMPUTATIONAL MATERIALS SCIENCE, Numer 117, 2016, Strona(/y) 390-396, ISSN 0927-0256 Wydawca: 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 Autorzy: S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen Opublikowane w: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Numer 13 (1), 2016, Strona(/y) 161–179, ISSN 1549-9618 Wydawca: 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 Autorzy: K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez Opublikowane w: ACS CATALYSIS, Numer 6 (3), 2016, Strona(/y) 1991 - 2002, ISSN 2155-5435 Wydawca: 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 Autorzy: 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 Opublikowane w: ChemCatChem, Numer 8 (19), 2016, Strona(/y) 3057–3063, ISSN 1867-3880 Wydawca: 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 Autorzy: P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck Opublikowane w: Journal of Catalysis, Numer 345, 2017, Strona(/y) 53-69, ISSN 0021-9517 Wydawca: 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 Autorzy: J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck Opublikowane w: Journal of Physical Chemistry C, Numer 120 (27), 2016, Strona(/y) 14934-14947, ISSN 1932-7447 Wydawca: American Chemical Society DOI: 10.1021/acs.jpcc.6b04422 Mechanical energy storage performance of an aluminum fumarate metal-organic framework Autorzy: 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 Opublikowane w: Chemical Science, Numer 7, 2016, Strona(/y) 446 - 450, ISSN 2041-6520 Wydawca: Royal Society of Chemistry DOI: 10.1039/C5SC02794B Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods Autorzy: T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck Opublikowane w: ChemPhysChem, Numer 17 (21), 2016, ISSN 1439-4235 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/cphc.201600734 A comparison of barostats for the mechanical characterization of metal-organic frameworks Autorzy: S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck Opublikowane w: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Numer 11 (12), 2015, Strona(/y) 5583 - 5597, ISSN 1549-9618 Wydawca: American Chemical Society DOI: 10.1021/acs.jctc.5b00748 Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites Autorzy: A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck Opublikowane w: Journal of Physical Chemistry C, Numer 119 (41), 2015, Strona(/y) 23721-23734, ISSN 1932-7447 Wydawca: American Chemical Society DOI: 10.1021/acs.jpcc.5b06010 Advances in theory and their application within the field of zeolite chemistry Autorzy: Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow Opublikowane w: Chem. Soc. Rev., Numer 44/20, 2015, Strona(/y) 7044-7111, ISSN 0306-0012 Wydawca: Royal Society of Chemistry DOI: 10.1039/C5CS00029G Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics Autorzy: K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck Opublikowane w: Chemistry - A European Journal, Numer 21 (26), 2015, Strona(/y) 9385 - 9396, ISSN 0947-6539 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/chem.201500473 Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks Autorzy: J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck Opublikowane w: Journal of Catalysis, Numer 331, 2015, Strona(/y) 1-12, ISSN 0021-9517 Wydawca: Academic Press DOI: 10.1016/j.jcat.2015.08.015 Cutting the cost of carbon capture: a case for carbon capture and utilization Autorzy: L. Joos, J. Huck, V. Van Speybroeck, B. Smit Opublikowane w: Faraday Discussions, Numer 192, 2016, Strona(/y) 391-414, ISSN 1359-6640 Wydawca: 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 Autorzy: J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck Opublikowane w: Journal of Catalysis, Numer 340, 2016, Strona(/y) 227 - 235, ISSN 0021-9517 Wydawca: Academic Press DOI: 10.1016/j.jcat.2016.05.018 Minimal basis iterative stockholder: atoms in molecules for force-field development Autorzy: T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers Opublikowane w: Journal of Chemical Theory and Computation (JCTC), Numer 12(8), 2016, Strona(/y) 3894-3912, ISSN 1549-9618 Wydawca: American Chemical Society DOI: 10.1021/acs.jctc.6b00456 Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration Autorzy: Padmini Ramaswamy, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin Opublikowane w: Journal of Materials Chemistry A, Numer 5/22, 2017, Strona(/y) 11047-11054, ISSN 2050-7488 Wydawca: Royal Society of Chemistry DOI: 10.1039/c7ta01559c Ab Initio Evaluation of Henry Coefficients Using Importance Sampling Autorzy: Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen Opublikowane w: Journal of Chemical Theory and Computation, Numer 14/12, 2018, Strona(/y) 6359-6369, ISSN 1549-9618 Wydawca: American Chemical Society DOI: 10.1021/acs.jctc.8b00892 i-PI 2.0: A universal force engine for advanced molecular simulations Autorzy: 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 Opublikowane w: Computer Physics Communications, Numer 236, 2019, Strona(/y) 214-223, ISSN 0010-4655 Wydawca: 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 Autorzy: 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 Opublikowane w: ACS Catalysis, Numer 9/7, 2019, Strona(/y) 6320-6334, ISSN 2155-5435 Wydawca: American Chemical Society DOI: 10.1021/acscatal.9b01466 Thermal unequilibrium of strained black CsPbI 3 thin films Autorzy: 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 Opublikowane w: Science, Numer 365/6454, 2019, Strona(/y) 679-684, ISSN 0036-8075 Wydawca: 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 Autorzy: Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye, Kristof De Wispelaere Opublikowane w: ACS Catalysis, Numer 9/6, 2019, Strona(/y) 5645-5650, ISSN 2155-5435 Wydawca: 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 Autorzy: 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 Opublikowane w: Journal of the American Chemical Society, Numer 141/37, 2019, Strona(/y) 14823-14842, ISSN 0002-7863 Wydawca: American Chemical Society DOI: 10.1021/jacs.9b07484 Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective Autorzy: Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck Opublikowane w: ACS Applied Materials & Interfaces, Numer 11/42, 2019, Strona(/y) 38697-38707, ISSN 1944-8244 Wydawca: 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 Autorzy: Simon Bailleul, Sven M. J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck Opublikowane w: ChemCatChem, Numer 11/16, 2019, Strona(/y) 3993-4010, ISSN 1867-3880 Wydawca: 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 Autorzy: Sven M. J. Rogge, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez‐Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck Opublikowane w: Advanced Theory and Simulations, Numer 2/4, 2019, Strona(/y) 1800177, ISSN 2513-0390 Wydawca: WILEY-V C H VERLAG GMBH DOI: 10.1002/adts.201800177 Pillared-layered metal–organic frameworks for mechanical energy storage applications Autorzy: Jelle Wieme, Sven M. J. Rogge, Pascal G. Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, Veronique Van Speybroeck Opublikowane w: Journal of Materials Chemistry A, Numer 7/39, 2019, Strona(/y) 22663-22674, ISSN 2050-7488 Wydawca: Royal Society of Chemistry DOI: 10.1039/c9ta01586h The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) Autorzy: Alexander E.J. Hoffman, Jelle Wieme, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck Opublikowane w: Zeitschrift für Kristallographie - Crystalline Materials, Numer 234/7-8, 2019, Strona(/y) 529-545, ISSN 2196-7105 Wydawca: 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 Autorzy: Aran Lamaire, Jelle Wieme, Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: The Journal of Chemical Physics, Numer 150/9, 2019, Strona(/y) 094503, ISSN 0021-9606 Wydawca: American Institute of Physics DOI: 10.1063/1.5085649 Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes Autorzy: Chiara Caratelli, Julianna Hajek, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Chemistry – A European Journal, Numer 25/67, 2019, Strona(/y) 15315-15325, ISSN 0947-6539 Wydawca: John Wiley & Sons Ltd. DOI: 10.1002/chem.201903178 Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals Autorzy: Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck Opublikowane w: Nature Communications, Numer 10/1, 2019, ISSN 2041-1723 Wydawca: Nature Publishing Group DOI: 10.1038/s41467-019-12754-w Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals Autorzy: L. Vanduyfhuys, V. Van Speybroeck Opublikowane w: Communications Physics, Numer 2/1, 2019, ISSN 2399-3650 Wydawca: 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 Autorzy: 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 Opublikowane w: Journal of the American Chemical Society, Numer 142/6, 2020, Strona(/y) 3174-3183, ISSN 0002-7863 Wydawca: American Chemical Society DOI: 10.1021/jacs.9b13070 Collective action of water molecules in zeolite dealumination Autorzy: Malte Nielsen, Anders Hafreager, Rasmus Yding Brogaard, Kristof De Wispelaere, Hanne Falsig, Pablo Beato, Veronique Van Speybroeck, Stian Svelle Opublikowane w: Catalysis Science & Technology, Numer 9/14, 2019, Strona(/y) 3721-3725, ISSN 2044-4753 Wydawca: 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 Autorzy: Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/5, 2019, Strona(/y) 3237-3249, ISSN 1549-9618 Wydawca: 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 Autorzy: 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 Opublikowane w: Chemistry of Materials, Numer 31/4, 2019, Strona(/y) 1359-1369, ISSN 0897-4756 Wydawca: 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 Autorzy: Juan S. Martínez-Espín, Kristof De Wispelaere, Ton V. W. Janssens, Stian Svelle, Karl Petter Lillerud, Pablo Beato, Veronique Van Speybroeck, Unni Olsbye Opublikowane w: ACS Catalysis, Numer 7/9, 2017, Strona(/y) 5773-5780, ISSN 2155-5435 Wydawca: American Chemical Society DOI: 10.1021/acscatal.7b01643 Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes Autorzy: Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V. Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck Opublikowane w: The Journal of Physical Chemistry A, Numer 123/32, 2019, Strona(/y) 6854-6867, ISSN 1089-5639 Wydawca: American Chemical Society DOI: 10.1021/acs.jpca.9b05216 Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning Autorzy: 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 Opublikowane w: Matter, Numer 1/1, 2019, Strona(/y) 219-234, ISSN 2590-2385 Wydawca: 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 Autorzy: Raymond Thür, Daan Van Havere, Niels Van Velthoven, Simon Smolders, Aran Lamaire, Jelle Wieme, Veronique Van Speybroeck, Dirk De Vos, Ivo F. J. Vankelecom Opublikowane w: Journal of Materials Chemistry A, Numer 9/21, 2021, Strona(/y) 12782-12796, ISSN 2050-7488 Wydawca: Royal Society of Chemistry DOI: 10.1039/d0ta10207e Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines Autorzy: 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 Opublikowane w: Macromolecules, Numer 53/10, 2020, Strona(/y) 3832-3846, ISSN 0024-9297 Wydawca: 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 Autorzy: Stefan A. F. Nastase, Pieter Cnudde, Louis Vanduyfhuys, Kristof De Wispelaere, Veronique Van Speybroeck, C. Richard A. Catlow, Andrew J. Logsdail Opublikowane w: ACS Catalysis, Numer 10/15, 2020, Strona(/y) 8904-8915, ISSN 2155-5435 Wydawca: American Chemical Society DOI: 10.1021/acscatal.0c01454 Interfacial study of clathrates confined in reversed silica pores Autorzy: Paulo G. M. Mileo, Sven M. J. Rogge, Maarten Houlleberghs, Eric Breynaert, Johan A. Martens, Veronique Van Speybroeck Opublikowane w: Journal of Materials Chemistry A, 2021, ISSN 2050-7488 Wydawca: Royal Society of Chemistry DOI: 10.1039/d1ta03105h Coordination and activation of nitrous oxide by iron zeolites Autorzy: 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 Opublikowane w: Nature Catalysis, Numer 4/4, 2021, Strona(/y) 332-340, ISSN 2520-1158 Wydawca: 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 Autorzy: Reisel Millan, Pieter Cnudde, Alexander E. J. Hoffman, Christian W. Lopes, Patricia Concepción, Veronique van Speybroeck, Mercedes Boronat Opublikowane w: The Journal of Physical Chemistry Letters, Numer 11/23, 2020, Strona(/y) 10060-10066, ISSN 1948-7185 Wydawca: American Chemical Society DOI: 10.1021/acs.jpclett.0c03020 High-rate nanofluidic energy absorption in porous zeolitic frameworks Autorzy: Yueting Sun, Sven M. J. Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R. Siviour, Veronique Van Speybroeck, Jin-Chong Tan Opublikowane w: Nature Materials, Numer 20/7, 2021, Strona(/y) 1015-1023, ISSN 1476-1122 Wydawca: Nature Publishing Group DOI: 10.1038/s41563-021-00977-6 Wyszukiwanie danych OpenAIRE... Podczas wyszukiwania danych OpenAIRE wystąpił błąd Brak wyników
