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First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials

Publications

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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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., 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, 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, 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, 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, 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), 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 20/7, 2021, Page(s) 1015-1023, ISSN 1476-1122
Publisher: Nature Publishing Group
DOI: 10.1038/s41563-021-00977-6

Datasets

CCDC 1956707: Experimental Crystal Structure Determination

Author(s): Broeck, Elias Van Den; Verbraeken, Bart; Dedecker, Karen; Cnudde, Pieter; Vanduyfhuys, Louis; Verstraelen, Toon; Van Hecke, Kristof; Jerca, Valentin Victor; Catak, Saron; Hoogenboom, Richard; Van Speybroeck, Veronique
Published in: Cambridge Crystallographic Data Centre

CCDC 2057222: Experimental Crystal Structure Determination

Author(s): Wee, Lik H.; Vandenbrande, Steven; Rogge, Sven M. J.; Wieme, Jelle; Asselman, Karel; Jardim, Erika O.; Silvestre-Albero, Joaquin; Navarro, Jorge A. R.; Van Speybroeck, Veronique; Martens, Johan A.; Kirschhock, Christine E. A.
Published in: Cambridge Crystallographic Data Centre

CCDC 1434981: Experimental Crystal Structure Determination

Author(s): Bueken, Bart; Vermoortele, Frederik; Cliffe, Matthew J.; Wharmby, Michael T.; Foucher, Damien; Wieme, Jelle; Vanduyfhuys, Louis; Martineau, Charlotte; Stock, Norbert; Taulelle, Francis; Van Speybroeck, Veronique; Goodwin, Andrew L.; De Vos, Dirk
Published in: Cambridge Crystallographic Data Centre

CCDC 2057223: Experimental Crystal Structure Determination

Author(s): Wee, Lik H.; Vandenbrande, Steven; Rogge, Sven M. J.; Wieme, Jelle; Asselman, Karel; Jardim, Erika O.; Silvestre-Albero, Joaquin; Navarro, Jorge A. R.; Van Speybroeck, Veronique; Martens, Johan A.; Kirschhock, Christine E. A.
Published in: Cambridge Crystallographic Data Centre

Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks

Author(s): Rogge, Sven M.J.; Sun, Yueting; Lamaire, Aran; Vandenbrande, Steven; Wieme, Jelle; Siviour, Clive R.; Van Speybroeck, Veronique; Tan, Jin-Chong
Published in: Zenodo

CCDC 2046436: Experimental Crystal Structure Determination

Author(s): Krishnaraj, Chidharth; Jena, Himanshu Sekhar; Bourda, Laurens; Laemont, Andreas; Pachfule, Pradip; Roeser, J��r��me; Chandran, C. Vinod; Borgmans, Sander; Rogge, Sven M. J.; Leus, Karen; Stevens, Christian V.; Martens, Johan A.; Van Speybroeck, Veronique; Breynaert, Eric; Thomas, Arne; Van Der Voort, Pascal
Published in: Cambridge Crystallographic Data Centre

CCDC 2046437: Experimental Crystal Structure Determination

Author(s): Krishnaraj, Chidharth; Jena, Himanshu Sekhar; Bourda, Laurens; Laemont, Andreas; Pachfule, Pradip; Roeser, J��r��me; Chandran, C. Vinod; Borgmans, Sander; Rogge, Sven M. J.; Leus, Karen; Stevens, Christian V.; Martens, Johan A.; Van Speybroeck, Veronique; Breynaert, Eric; Thomas, Arne; Van Der Voort, Pascal
Published in: Cambridge Crystallographic Data Centre

i-PI 2.0: A universal force engine for advanced molecular simulations

Author(s): Kapil, Venkat
Published in: Mendeley