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

Publicaciones

Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

Autores: Sander Vandenhaute, Sven M. J. Rogge , Veronique Van Speybroeck
Publicado en: Frontiers in Chemistry, Edición 9, 2021, ISSN 2296-2646
Editor: 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

Autores: Reisel Millan, Pieter Cnudde, Veronique van Speybroeck, Mercedes Boronat
Publicado en: JACS Au, 2021, ISSN 2691-3704
Editor: American Chemical Society
DOI: 10.1021/jacsau.1c00337

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Autores: Simon Bailleul, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Journal of Catalysis, Edición 388, 2020, Página(s) 38-51, ISSN 0021-9517
Editor: 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

Autores: Pieter Cnudde, Evgeniy A. Redekop, Weili Dai, Natale G. Porcaro, Michel Waroquier, Silvia Bordiga, Michael Hunger, Landong Li, Unni Olsbye, Veronique Van Speybroeck
Publicado en: Angewandte Chemie International Edition, Edición 60/18, 2021, Página(s) 10016-10022, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202017025

Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study

Autores: Liesbeth De Bruecker, Jonas Everaert, Pascal Van Der Voort, Christian V. Stevens, Michel Waroquier, Veronique Van Speybroeck
Publicado en: ChemPhysChem, Edición 21/22, 2020, Página(s) 2489-2505, ISSN 1439-4235
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202000592

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

Autores: 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
Publicado en: Nature Materials, Edición 19/10, 2020, Página(s) 1081-1087, ISSN 1476-1122
Editor: 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

Autores: Pieter Cnudde, Ruben Demuynck, Steven Vandenbrande, Michel Waroquier, German Sastre, Veronique Van Speybroeck
Publicado en: Journal of the American Chemical Society, Edición 142/13, 2020, Página(s) 6007-6017, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b10249

Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials

Autores: 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
Publicado en: ACS Materials Letters, Edición 2/4, 2020, Página(s) 438-445, ISSN 2639-4979
Editor: 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

Autores: 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
Publicado en: Journal of the American Chemical Society, Edición 143/13, 2021, Página(s) 4962-4968, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c08942

Towards modeling spatiotemporal processes in metal–organic frameworks

Autores: Veronique Van Speybroeck, Sander Vandenhaute, Alexander E.J. Hoffman, Sven M.J. Rogge
Publicado en: Trends in Chemistry, Edición 3/8, 2021, Página(s) 605-619, ISSN 2589-5974
Editor: 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

Autores: 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
Publicado en: Nature Catalysis, Edición 3/12, 2020, Página(s) 1002-1009, ISSN 2520-1158
Editor: Springer Nature
DOI: 10.1038/s41929-020-00533-6

Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring

Autores: 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
Publicado en: Chemical Science, Edición 12/15, 2021, Página(s) 5682-5687, ISSN 2041-6520
Editor: 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

Autores: Aran Lamaire, Jelle Wieme, Alexander E. J. Hoffman, Veronique Van Speybroeck
Publicado en: Faraday Discussions, Edición 225, 2021, Página(s) 301-323, ISSN 1359-6640
Editor: 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

Autores: 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
Publicado en: Journal of the American Chemical Society, Edición 142/47, 2020, Página(s) 20107-20116, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c09684

Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage

Autores: Jelle Wieme, Veronique Van Speybroeck
Publicado en: Journal of Materials Chemistry A, Edición 9/8, 2021, Página(s) 4898-4906, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d0ta09462e

Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X‐Ray Diffraction Protocol

Autores: Sander Borgmans, Sven M. J. Rogge, Juul S. De Vos, Christian V. Stevens, Pascal Van Der Voort, Veronique Van Speybroeck
Publicado en: Angewandte Chemie International Edition, Edición 60/16, 2021, Página(s) 8913-8922, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202017153

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Autores: Steven Vandenbrande, Toon Verstraelen, Juan José Gutiérrez-Sevillano, Michel Waroquier, Veronique Van Speybroeck
Publicado en: The Journal of Physical Chemistry C, Edición 121/45, 2017, Página(s) 25309-25322, ISSN 1932-7447
Editor: 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

Autores: Ruben Demuynck, Sven M. J. Rogge, Louis Vanduyfhuys, Jelle Wieme, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Journal of Chemical Theory and Computation, Edición 13/12, 2017, Página(s) 5861-5873, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.7b01014

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Autores: L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck
Publicado en: Nature Communications, Edición 9/1, 2018, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-017-02666-y

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks

Autores: Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Accounts of Chemical Research, Edición 51/1, 2018, Página(s) 138-148, ISSN 0001-4842
Editor: 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

Autores: Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabrés i Xamena, Veronique Van Speybroeck
Publicado en: Journal of Catalysis, Edición 352, 2017, Página(s) 401-414, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2017.06.014

The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions

Autores: Julianna Hajek, Bart Bueken, Michel Waroquier, Dirk De Vos, Veronique Van Speybroeck
Publicado en: ChemCatChem, Edición 9/12, 2017, Página(s) 2203-2210, ISSN 1867-3880
Editor: 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

Autores: Juan S. Martinez-Espin, Kristof De Wispelaere, Marius Westgård Erichsen, Stian Svelle, Ton V.W. Janssens, Veronique Van Speybroeck, Pablo Beato, Unni Olsbye
Publicado en: Journal of Catalysis, Edición 349, 2017, Página(s) 136-148, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2017.03.007

Metal–organic and covalent organic frameworks as single-site catalysts

Autores: 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
Publicado en: Chemical Society Reviews, Edición 46/11, 2017, Página(s) 3134-3184, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/C7CS00033B

Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering

Autores: Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Veronique Van Speybroeck, Kurt Lejaeghere
Publicado en: Chemistry of Materials, Edición 29/7, 2017, Página(s) 3006-3019, ISSN 0897-4756
Editor: 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

Autores: 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
Publicado en: The Journal of Physical Chemistry C, Edición 122/5, 2018, Página(s) 2734-2746, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.7b11031

Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66

Autores: Chiara Caratelli, Julianna Hajek, Sven M. J. Rogge, Steven Vandenbrande, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck
Publicado en: ChemPhysChem, Edición 19/4, 2018, Página(s) 420-429, ISSN 1439-4235
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201701109

On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework

Autores: Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Chemical Science, Edición 9/10, 2018, Página(s) 2723-2732, ISSN 2041-6520
Editor: 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

Autores: L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck
Publicado en: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Editor: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25173

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Autores: 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
Publicado en: Nature Chemistry, Edición 10/8, 2018, Página(s) 804-812, ISSN 1755-4330
Editor: Nature Publishing Group
DOI: 10.1038/s41557-018-0081-0

How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

Autores: Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, Ruben Demuynck, Jeroen Van der Mynsbrugge, Michel Waroquier, Veronique Van Speybroeck
Publicado en: ACS Catalysis, Edición 8/10, 2018, Página(s) 9579-9595, ISSN 2155-5435
Editor: 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

Autores: Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Journal of Chemical Theory and Computation, 2018, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00725

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

Autores: J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck
Publicado en: Nature Communications, Edición 9/1, 2018, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-018-07298-4

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

Autores: M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck
Publicado en: CrystEngComm, Edición 18 (37), 2016, Página(s) 7056-7069, ISSN 1466-8033
Editor: Royal Society of Chemistry
DOI: 10.1039/C6CE01027J

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Autores: K. De Wispelaere, S. Bailleul, V. Van Speybroeck
Publicado en: Catalysis Science & Technology, Edición 6, 2016, Página(s) 2686 – 2705, ISSN 2044-4753
Editor: Royal Society of Chemistry
DOI: 10.1039/c5cy02073e

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Autores: A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet
Publicado en: Theoretical Chemistry Accounts, Edición 135 (4): 102, 2016, ISSN 1432-881X
Editor: 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

Autores: S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck
Publicado en: Chemistry of Materials, Edición 28 (16), 2016, Página(s) 5721-5732, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.6b01956

A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation

Autores: 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
Publicado en: Chemistry - A European Journal, Edición 2016, 22, 2016, Página(s) 1-5, ISSN 0947-6539
Editor: 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

Autores: 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
Publicado en: CHEMICAL SCIENCE, Edición 7 (9), 2016, Página(s) 5827 - 5832, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/C6SC00987E

Is the error on first-principles volume predictions absolute or relative?

Autores: K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier
Publicado en: COMPUTATIONAL MATERIALS SCIENCE, Edición 117, 2016, Página(s) 390-396, ISSN 0927-0256
Editor: 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

Autores: S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen
Publicado en: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Edición 13 (1), 2016, Página(s) 161–179, ISSN 1549-9618
Editor: 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

Autores: K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez
Publicado en: ACS CATALYSIS, Edición 6 (3), 2016, Página(s) 1991 - 2002, ISSN 2155-5435
Editor: 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

Autores: 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
Publicado en: ChemCatChem, Edición 8 (19), 2016, Página(s) 3057–3063, ISSN 1867-3880
Editor: 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

Autores: P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
Publicado en: Journal of Catalysis, Edición 345, 2017, Página(s) 53-69, ISSN 0021-9517
Editor: 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

Autores: J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck
Publicado en: Journal of Physical Chemistry C, Edición 120 (27), 2016, Página(s) 14934-14947, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.6b04422

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

Autores: 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
Publicado en: Chemical Science, Edición 7, 2016, Página(s) 446 - 450, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/C5SC02794B

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

Autores: T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck
Publicado en: ChemPhysChem, Edición 17 (21), 2016, ISSN 1439-4235
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201600734

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Autores: S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck
Publicado en: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Edición 11 (12), 2015, Página(s) 5583 - 5597, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.5b00748

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Autores: A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck
Publicado en: Journal of Physical Chemistry C, Edición 119 (41), 2015, Página(s) 23721-23734, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.5b06010

Advances in theory and their application within the field of zeolite chemistry

Autores: Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow
Publicado en: Chem. Soc. Rev., Edición 44/20, 2015, Página(s) 7044-7111, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/C5CS00029G

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

Autores: K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck
Publicado en: Chemistry - A European Journal, Edición 21 (26), 2015, Página(s) 9385 - 9396, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201500473

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

Autores: J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck
Publicado en: Journal of Catalysis, Edición 331, 2015, Página(s) 1-12, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2015.08.015

Cutting the cost of carbon capture: a case for carbon capture and utilization

Autores: L. Joos, J. Huck, V. Van Speybroeck, B. Smit
Publicado en: Faraday Discussions, Edición 192, 2016, Página(s) 391-414, ISSN 1359-6640
Editor: 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

Autores: J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
Publicado en: Journal of Catalysis, Edición 340, 2016, Página(s) 227 - 235, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2016.05.018

Minimal basis iterative stockholder: atoms in molecules for force-field development

Autores: T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers
Publicado en: Journal of Chemical Theory and Computation (JCTC), Edición 12(8), 2016, Página(s) 3894-3912, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00456

Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

Autores: Padmini Ramaswamy, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin
Publicado en: Journal of Materials Chemistry A, Edición 5/22, 2017, Página(s) 11047-11054, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/c7ta01559c

Ab Initio Evaluation of Henry Coefficients Using Importance Sampling

Autores: Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
Publicado en: Journal of Chemical Theory and Computation, Edición 14/12, 2018, Página(s) 6359-6369, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00892

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

Autores: 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
Publicado en: Computer Physics Communications, Edición 236, 2019, Página(s) 214-223, ISSN 0010-4655
Editor: 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

Autores: 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
Publicado en: ACS Catalysis, Edición 9/7, 2019, Página(s) 6320-6334, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.9b01466

Thermal unequilibrium of strained black CsPbI 3 thin films

Autores: 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
Publicado en: Science, Edición 365/6454, 2019, Página(s) 679-684, ISSN 0036-8075
Editor: 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

Autores: Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye, Kristof De Wispelaere
Publicado en: ACS Catalysis, Edición 9/6, 2019, Página(s) 5645-5650, ISSN 2155-5435
Editor: 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

Autores: 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
Publicado en: Journal of the American Chemical Society, Edición 141/37, 2019, Página(s) 14823-14842, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b07484

Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

Autores: Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck
Publicado en: ACS Applied Materials & Interfaces, Edición 11/42, 2019, Página(s) 38697-38707, ISSN 1944-8244
Editor: 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

Autores: Simon Bailleul, Sven M. J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
Publicado en: ChemCatChem, Edición 11/16, 2019, Página(s) 3993-4010, ISSN 1867-3880
Editor: 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

Autores: Sven M. J. Rogge, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez‐Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
Publicado en: Advanced Theory and Simulations, Edición 2/4, 2019, Página(s) 1800177, ISSN 2513-0390
Editor: WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.201800177

Pillared-layered metal–organic frameworks for mechanical energy storage applications

Autores: Jelle Wieme, Sven M. J. Rogge, Pascal G. Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, Veronique Van Speybroeck
Publicado en: Journal of Materials Chemistry A, Edición 7/39, 2019, Página(s) 22663-22674, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/c9ta01586h

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Autores: Alexander E.J. Hoffman, Jelle Wieme, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
Publicado en: Zeitschrift für Kristallographie - Crystalline Materials, Edición 234/7-8, 2019, Página(s) 529-545, ISSN 2196-7105
Editor: 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

Autores: Aran Lamaire, Jelle Wieme, Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Publicado en: The Journal of Chemical Physics, Edición 150/9, 2019, Página(s) 094503, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5085649

Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes

Autores: Chiara Caratelli, Julianna Hajek, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Chemistry – A European Journal, Edición 25/67, 2019, Página(s) 15315-15325, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201903178

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Autores: Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Publicado en: Nature Communications, Edición 10/1, 2019, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-019-12754-w

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Autores: L. Vanduyfhuys, V. Van Speybroeck
Publicado en: Communications Physics, Edición 2/1, 2019, ISSN 2399-3650
Editor: 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

Autores: 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
Publicado en: Journal of the American Chemical Society, Edición 142/6, 2020, Página(s) 3174-3183, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b13070

Collective action of water molecules in zeolite dealumination

Autores: Malte Nielsen, Anders Hafreager, Rasmus Yding Brogaard, Kristof De Wispelaere, Hanne Falsig, Pablo Beato, Veronique Van Speybroeck, Stian Svelle
Publicado en: Catalysis Science & Technology, Edición 9/14, 2019, Página(s) 3721-3725, ISSN 2044-4753
Editor: 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

Autores: Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Publicado en: Journal of Chemical Theory and Computation, Edición 15/5, 2019, Página(s) 3237-3249, ISSN 1549-9618
Editor: 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

Autores: 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
Publicado en: Chemistry of Materials, Edición 31/4, 2019, Página(s) 1359-1369, ISSN 0897-4756
Editor: 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

Autores: Juan S. Martínez-Espín, Kristof De Wispelaere, Ton V. W. Janssens, Stian Svelle, Karl Petter Lillerud, Pablo Beato, Veronique Van Speybroeck, Unni Olsbye
Publicado en: ACS Catalysis, Edición 7/9, 2017, Página(s) 5773-5780, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.7b01643

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

Autores: Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V. Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck
Publicado en: The Journal of Physical Chemistry A, Edición 123/32, 2019, Página(s) 6854-6867, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.9b05216

Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Autores: 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
Publicado en: Matter, Edición 1/1, 2019, Página(s) 219-234, ISSN 2590-2385
Editor: 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

Autores: Raymond Thür, Daan Van Havere, Niels Van Velthoven, Simon Smolders, Aran Lamaire, Jelle Wieme, Veronique Van Speybroeck, Dirk De Vos, Ivo F. J. Vankelecom
Publicado en: Journal of Materials Chemistry A, Edición 9/21, 2021, Página(s) 12782-12796, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d0ta10207e

Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines

Autores: 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
Publicado en: Macromolecules, Edición 53/10, 2020, Página(s) 3832-3846, ISSN 0024-9297
Editor: 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

Autores: Stefan A. F. Nastase, Pieter Cnudde, Louis Vanduyfhuys, Kristof De Wispelaere, Veronique Van Speybroeck, C. Richard A. Catlow, Andrew J. Logsdail
Publicado en: ACS Catalysis, Edición 10/15, 2020, Página(s) 8904-8915, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.0c01454

Interfacial study of clathrates confined in reversed silica pores

Autores: Paulo G. M. Mileo, Sven M. J. Rogge, Maarten Houlleberghs, Eric Breynaert, Johan A. Martens, Veronique Van Speybroeck
Publicado en: Journal of Materials Chemistry A, 2021, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d1ta03105h

Coordination and activation of nitrous oxide by iron zeolites

Autores: 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
Publicado en: Nature Catalysis, Edición 4/4, 2021, Página(s) 332-340, ISSN 2520-1158
Editor: 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

Autores: Reisel Millan, Pieter Cnudde, Alexander E. J. Hoffman, Christian W. Lopes, Patricia Concepción, Veronique van Speybroeck, Mercedes Boronat
Publicado en: The Journal of Physical Chemistry Letters, Edición 11/23, 2020, Página(s) 10060-10066, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03020

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Autores: Yueting Sun, Sven M. J. Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R. Siviour, Veronique Van Speybroeck, Jin-Chong Tan
Publicado en: Nature Materials, Edición 20/7, 2021, Página(s) 1015-1023, ISSN 1476-1122
Editor: Nature Publishing Group
DOI: 10.1038/s41563-021-00977-6

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