Suchergebnisse - "Van Speybroeck, Veronique"

Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process von Yarulina, Irina, De Wispelaere, Kristof, Bailleul, Simon, Goetze, Joris, Radersma, Mike, Abou-Hamad, Edy, Vollmer, Ina, Goesten, Maarten, Mezari, Brahim, Hensen, Emiel J M, Martínez-Espín, Juan S, Morten, Magnus, Mitchell, Sharon, Perez-Ramirez, Javier, Olsbye, Unni, Weckhuysen, Bert M, Van Speybroeck, Veronique, Kapteijn, Freek, Gascon, Jorge

“… The combination of well-defined acid sites, shape-selective properties and outstanding stability places zeolites among the most practically relevant …”
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Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification von Caratelli, Chiara, Hajek, Julianna, Cirujano, Francisco G., Waroquier, Michel, Llabrés i Xamena, Francesc X., Van Speybroeck, Veronique

“… [Display omitted] •Nature of active sites in defective UiO-66 and their catalytic properties.•Role of coordinated water molecules providing additional Brønsted …”
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A Switchable Domino Process for the Construction of Novel CO2‐Sourced Sulfur‐Containing Building Blocks and Polymers von Ouhib, Farid, Grignard, Bruno, Van Den Broeck, Elias, Luxen, André, Robeyns, Koen, Van Speybroeck, Veronique, Jerome, Christine, Detrembleur, Christophe

“… α‐Alkylidene cyclic carbonates (αCCs) recently emerged as attractive CO2‐sourced synthons for the construction of complex organic molecules. Herein, we report …”
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DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes von Wouters, Sebastian, Van Speybroeck, Veronique, Van Neck, Dimitri

“… We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) …”
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A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion von Bailleul, Simon, Yarulina, Irina, Hoffman, Alexander E J, Dokania, Abhay, Abou-Hamad, Edy, Chowdhury, Abhishek Dutta, Pieters, Giovanni, Hajek, Julianna, De Wispelaere, Kristof, Waroquier, Michel, Gascon, Jorge, Van Speybroeck, Veronique

“… A systematic molecular level and spectroscopic investigation is presented to show the cooperative role of Brønsted acid and Lewis acid sites in zeolites for …”
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Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr) von Vermoortele, Frederik, Bueken, Bart, Le Bars, Gaëlle, Van de Voorde, Ben, Vandichel, Matthias, Houthoofd, Kristof, Vimont, Alexandre, Daturi, Marco, Waroquier, Michel, Van Speybroeck, Veronique, Kirschhock, Christine, De Vos, Dirk E

“… The catalytic activity of the zirconium terephthalate UiO-66(Zr) can be drastically increased by using a modulation approach. The combined use of …”
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Regioselectivity in the ring opening of non-activated aziridines von Stanković, Sonja, D'hooghe, Matthias, Catak, Saron, Eum, Heesung, Waroquier, Michel, Van Speybroeck, Veronique, De Kimpe, Norbert, Ha, Hyun-Joon

“… In this critical review, the ring opening of non-activated 2-substituted aziridines via intermediate aziridinium salts will be dealt with. Emphasis will be put …”
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Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach von Hoffman, Alexander E J, Vanduyfhuys, Louis, Nevjestić, Irena, Wieme, Jelle, Rogge, Sven M J, Depauw, Hannes, Van Der Voort, Pascal, Vrielinck, Henk, Van Speybroeck, Veronique

“… In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal-organic framework …”
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A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides von Jacob, Clément, Baguia, Hajar, Dubart, Amaury, Oger, Samuel, Thilmany, Pierre, Beaudelot, Jérôme, Deldaele, Christopher, Peruško, Stefano, Landrain, Yohann, Michelet, Bastien, Neale, Samuel, Romero, Eugénie, Moucheron, Cécile, Van Speybroeck, Veronique, Theunissen, Cédric, Evano, Gwilherm

“… A general anti-Baldwin radical 4-exo-dig cyclization from nitrogen-substituted alkynes is reported. Upon reaction with a heteroleptic copper complex in the …”
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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) von Wouters, Sebastian, Bogaerts, Thomas, Van Der Voort, Pascal, Van Speybroeck, Veronique, Van Neck, Dimitri

“… We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and …”
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Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations von Demuynck, Ruben, Rogge, Sven M J, Vanduyfhuys, Louis, Wieme, Jelle, Waroquier, Michel, Van Speybroeck, Veronique

“… In order to reliably predict and understand the breathing behavior of highly flexible metal-organic frameworks from thermodynamic considerations, an accurate …”
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Coordination and activation of nitrous oxide by iron zeolites von Bols, Max L., Snyder, Benjamin E. R., Rhoda, Hannah M., Cnudde, Pieter, Fayad, Ghinwa, Schoonheydt, Robert A., Van Speybroeck, Veronique, Solomon, Edward I., Sels, Bert F.

“… Iron-containing zeolites are heterogeneous catalysts that exhibit remarkable activity in the selective oxidation of inert hydrocarbons and catalytic …”
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A Flexible Photoactive Titanium Metal-Organic Framework Based on a [TiIV3(μ3-O)(O)2(COO)6] Cluster von Bueken, Bart, Vermoortele, Frederik, Vanpoucke, Danny E. P., Reinsch, Helge, Tsou, Chih-Chin, Valvekens, Pieterjan, De Baerdemaeker, Trees, Ameloot, Rob, Kirschhock, Christine E. A., Van Speybroeck, Veronique, Mayer, James M., De Vos, Dirk

“… The synthesis of titanium–carboxylate metal–organic frameworks (MOFs) is hampered by the high reactivity of the commonly employed alkoxide precursors. Herein, …”
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Interfacial study of clathrates confined in reversed silica pores von Mileo, Paulo G M, Rogge, Sven M J, Houlleberghs, Maarten, Breynaert, Eric, Martens, Johan A, Van Speybroeck, Veronique

“… Storing methane in clathrates is one of the most promising alternatives for transporting natural gas (NG) as it offers similar gas densities to liquefied and …”
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Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations von Bailleul, Simon, Rogge, Sven M. J., Vanduyfhuys, Louis, Van Speybroeck, Veronique

“… The methylation of hexamethylbenzene with methanol is one of the key reactions in the methanol‐to‐olefins hydrocarbon pool reaction cycle taking place over the …”
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Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites von Vercammen, Jannick, Bocus, Massimo, Neale, Sam, Bugaev, Aram, Tomkins, Patrick, Hajek, Julianna, Van Minnebruggen, Sam, Soldatov, Alexander, Krajnc, Andraž, Mali, Gregor, Van Speybroeck, Véronique, E. De Vos, Dirk

“… The selective activation of inert C–H bonds has emerged as a promising tool for avoiding the use of wasteful traditional coupling reactions. Oxidative coupling …”
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Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion von Lesthaeghe, David, Horré, Annelies, Waroquier, Michel, Marin, Guy B., Van Speybroeck, Veronique

“… The key step in the conversion of methane to polyolefins is the catalytic conversion of methanol to light olefins. The most recent formulations of a reaction …”
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Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization von Vandichel, Matthias, Vermoortele, Frederik, Cottenie, Stijn, De Vos, Dirk E., Waroquier, Michel, Van Speybroeck, Veronique

“… Both experiment and theory predict ATPH as most active and selective Lewis acid catalyst in the citronellal cyclization. [Display omitted] •Combined …”
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Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations von Winne, Johan M., Catak, Saron, Waroquier, Michel, Van Speybroeck, Veronique

“… It all adds up: Furfuryl alcohols are revealed as direct reaction partners for a wide range of conjugated dienes in a (4+3) cycloaddition motif (see scheme) …”
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Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 von Lesthaeghe, David, Van der Mynsbrugge, Jeroen, Vandichel, Matthias, Waroquier, Michel, Van Speybroeck, Veronique

“… The methanol‐to‐olefin (MTO) process, catalyzed by acidic zeolites such as H‐ZSM‐5, provides an increasingly important alternative to the production of light …”
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