Opendata, web and dolomites


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

Total Cost €


EC-Contrib. €






Project "DYNPOR" data sheet

The following table provides information about the project.


Organization address
city: GENT
postcode: 9000

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Belgium [BE]
 Project website
 Total cost 1˙993˙750 €
 EC max contribution 1˙993˙750 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2015
 Duration (year-month-day) from 2015-08-01   to  2021-07-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITEIT GENT BE (GENT) coordinator 1˙993˙750.00


 Project objective

Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level. At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in the pores of the material, framework flexibility, competitive pathways, entropy effects,… The textbook concept of a single transition state is far too simplistic in such cases. A restricted number of configurations of the potential energy surface is not sufficient to capture the complexity of the transformation.

My objective is to simulate complex chemical transformations in nanoporous materials using first principle molecular dynamics methods at real operating conditions, capturing the full complexity of the free energy surface. To achieve these goals advanced sampling methods will be used to explore the interesting regions of the free energy surface. The number of guest molecules at real operating conditions will be derived and the diffusion of small molecules through pores with blocking molecules will be studied. New theoretical models will be developed to keep track of both the framework flexibility and entropy of the lattice.

The selected applications are timely and rely on an extensive network with prominent experimental partners. The applications will encompass contemporary catalytic conversions in zeolites, active site engineering in metal organic frameworks and structural transitions in nanoporous materials, and the expected outcomes will have the potential to yield groundbreaking new insights.

The results are expected to have impact far beyond the horizon of the current project as they will contribute to the transition from static to dynamically based modeling tools within heterogeneous catalysis


year authors and title journal last update
List of publications.
2019 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
Thermal unequilibrium of strained black CsPbI 3 thin films
published pages: 679-684, ISSN: 0036-8075, DOI: 10.1126/science.aax3878
Science 365/6454 2020-04-24
2019 Alexander E.J. Hoffman, Jelle Wieme, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
published pages: 529-545, ISSN: 2196-7105, DOI: 10.1515/zkri-2018-2154
Zeitschrift für Kristallographie - Crystalline Materials 234/7-8 2020-04-24
2019 Simon Bailleul, Sven M. J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations
published pages: 3993-4010, ISSN: 1867-3880, DOI: 10.1002/cctc.201900618
ChemCatChem 11/16 2020-04-24
2019 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
i-PI 2.0: A universal force engine for advanced molecular simulations
published pages: 214-223, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.09.020
Computer Physics Communications 236 2020-04-24
2017 Juan S. Martínez-Espín, Kristof De Wispelaere, Ton V. W. Janssens, Stian Svelle, Karl Petter Lillerud, Pablo Beato, Veronique Van Speybroeck, Unni Olsbye
Hydrogen Transfer versus Methylation: On the Genesis of Aromatics Formation in the Methanol-To-Hydrocarbons Reaction over H-ZSM-5
published pages: 5773-5780, ISSN: 2155-5435, DOI: 10.1021/acscatal.7b01643
ACS Catalysis 7/9 2020-04-24
2019 Sven M. J. Rogge, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez‐Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes
published pages: 1800177, ISSN: 2513-0390, DOI: 10.1002/adts.201800177
Advanced Theory and Simulations 2/4 2020-04-24
2019 Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck
Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective
published pages: 38697-38707, ISSN: 1944-8244, DOI: 10.1021/acsami.9b12533
ACS Applied Materials & Interfaces 11/42 2020-04-24
2020 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
Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker
published pages: 3174-3183, ISSN: 0002-7863, DOI: 10.1021/jacs.9b13070
Journal of the American Chemical Society 142/6 2020-04-24
2019 L. Vanduyfhuys, V. Van Speybroeck
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
published pages: , ISSN: 2399-3650, DOI: 10.1038/s42005-019-0204-y
Communications Physics 2/1 2020-04-24
2019 Jelle Wieme, Sven M. J. Rogge, Pascal G. Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, Veronique Van Speybroeck
Pillared-layered metal–organic frameworks for mechanical energy storage applications
published pages: 22663-22674, ISSN: 2050-7488, DOI: 10.1039/c9ta01586h
Journal of Materials Chemistry A 7/39 2020-04-24
2019 Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye, Kristof De Wispelaere
Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site
published pages: 5645-5650, ISSN: 2155-5435, DOI: 10.1021/acscatal.9b00721
ACS Catalysis 9/6 2020-04-24
2019 Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V. Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes
published pages: 6854-6867, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.9b05216
The Journal of Physical Chemistry A 123/32 2020-04-24
2019 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
A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion
published pages: 14823-14842, ISSN: 0002-7863, DOI: 10.1021/jacs.9b07484
Journal of the American Chemical Society 141/37 2020-04-24
2018 Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling
published pages: 6359-6369, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00892
Journal of Chemical Theory and Computation 14/12 2020-04-24
2019 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
Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal–Organic Framework UiO-66
published pages: 1359-1369, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.8b04734
Chemistry of Materials 31/4 2020-04-24
2019 Malte Nielsen, Anders Hafreager, Rasmus Yding Brogaard, Kristof De Wispelaere, Hanne Falsig, Pablo Beato, Veronique Van Speybroeck, Stian Svelle
Collective action of water molecules in zeolite dealumination
published pages: 3721-3725, ISSN: 2044-4753, DOI: 10.1039/c9cy00624a
Catalysis Science & Technology 9/14 2020-04-24
2019 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
Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning
published pages: 219-234, ISSN: 2590-2385, DOI: 10.1016/j.matt.2019.03.002
Matter 1/1 2020-04-24
2019 Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
published pages: 3237-3249, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01297
Journal of Chemical Theory and Computation 15/5 2020-04-24
2019 Aran Lamaire, Jelle Wieme, Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
published pages: 94503, ISSN: 0021-9606, DOI: 10.1063/1.5085649
The Journal of Chemical Physics 150/9 2020-04-24
2019 Chiara Caratelli, Julianna Hajek, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck
Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes
published pages: 15315-15325, ISSN: 0947-6539, DOI: 10.1002/chem.201903178
Chemistry – A European Journal 25/67 2020-04-24
2019 Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-12754-w
Nature Communications 10/1 2020-04-24
2019 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
Effect of Zeolite Topology and Reactor Configuration on the Direct Conversion of CO 2 to Light Olefins and Aromatics
published pages: 6320-6334, ISSN: 2155-5435, DOI: 10.1021/acscatal.9b01466
ACS Catalysis 9/7 2020-04-24
2017 Padmini Ramaswamy, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin
Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration
published pages: 11047-11054, ISSN: 2050-7488, DOI: 10.1039/c7ta01559c
Journal of Materials Chemistry A 5/22 2020-04-24
2017 Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabrés i Xamena, Veronique Van Speybroeck
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
published pages: 401-414, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2017.06.014
Journal of Catalysis 352 2020-02-12
2018 Chiara Caratelli, Julianna Hajek, Sven M. J. Rogge, Steven Vandenbrande, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck
Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66
published pages: 420-429, ISSN: 1439-4235, DOI: 10.1002/cphc.201701109
ChemPhysChem 19/4 2020-02-12
2017 Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Veronique Van Speybroeck, Kurt Lejaeghere
Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering
published pages: 3006-3019, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.6b05444
Chemistry of Materials 29/7 2020-02-12
2018 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
Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach
published pages: 2734-2746, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.7b11031
The Journal of Physical Chemistry C 122/5 2020-02-12
2018 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
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
published pages: 804-812, ISSN: 1755-4330, DOI: 10.1038/s41557-018-0081-0
Nature Chemistry 10/8 2020-02-12
2018 Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework
published pages: 2723-2732, ISSN: 2041-6520, DOI: 10.1039/C7SC04947A
Chemical Science 9/10 2020-02-12
2017 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
Metal–organic and covalent organic frameworks as single-site catalysts
published pages: 3134-3184, ISSN: 0306-0012, DOI: 10.1039/C7CS00033B
Chemical Society Reviews 46/11 2020-02-12
2018 L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-02666-y
Nature Communications 9/1 2020-02-12
2017 Steven Vandenbrande, Toon Verstraelen, Juan José Gutiérrez-Sevillano, Michel Waroquier, Veronique Van Speybroeck
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
published pages: 25309-25322, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.7b08971
The Journal of Physical Chemistry C 121/45 2020-02-12
2018 L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
published pages: , ISSN: 0192-8651, DOI: 10.1002/jcc.25173
Journal of Computational Chemistry 2020-02-12
2017 Julianna Hajek, Bart Bueken, Michel Waroquier, Dirk De Vos, Veronique Van Speybroeck
The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions
published pages: 2203-2210, ISSN: 1867-3880, DOI: 10.1002/cctc.201601689
ChemCatChem 9/12 2020-02-12
2017 Juan S. Martinez-Espin, Kristof De Wispelaere, Marius Westgård Erichsen, Stian Svelle, Ton V.W. Janssens, Veronique Van Speybroeck, Pablo Beato, Unni Olsbye
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane
published pages: 136-148, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2017.03.007
Journal of Catalysis 349 2020-02-12
2018 J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
published pages: , ISSN: 2041-1723, DOI:
Nature Communications 2020-02-12
2018 Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
A protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
published pages: , ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00725
Journal of Chemical Theory and Computation 2020-02-12
2018 Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, Ruben Demuynck, Jeroen Van der Mynsbrugge, Michel Waroquier, Veronique Van Speybroeck
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5
published pages: 9579-9595, ISSN: 2155-5435, DOI: 10.1021/acscatal.8b01779
ACS Catalysis 8/10 2020-02-12
2016 K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier
Is the error on first-principles volume predictions absolute or relative?
published pages: 390-396, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2016.01.039
2016 J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K
published pages: 227 - 235, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2016.05.018
Journal of Catalysis 340 2020-02-12
2016 T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers
Minimal basis iterative stockholder: atoms in molecules for force-field development
published pages: 3894-3912, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00456
Journal of Chemical Theory and Computation (JCTC) 12(8) 2020-02-12
2016 T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck
Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
published pages: , ISSN: 1439-4235, DOI: 10.1002/cphc.201600734
ChemPhysChem 17 (21) 2020-02-12
2016 J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
published pages: 14934-14947, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b04422
Journal of Physical Chemistry C 120 (27) 2020-02-12
2016 K. De Wispelaere, S. Bailleul, V. Van Speybroeck
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
published pages: 2686 – 2705, ISSN: 2044-4753, DOI: 10.1039/c5cy02073e
Catalysis Science & Technology 6 2020-02-12
2016 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
Mechanical energy storage performance of an aluminum fumarate metal-organic framework
published pages: 446 - 450, ISSN: 2041-6520, DOI: 10.1039/C5SC02794B
Chemical Science 7 2020-02-12
2016 L. Joos, J. Huck, V. Van Speybroeck, B. Smit
Cutting the cost of carbon capture: a case for carbon capture and utilization
published pages: 391-414, ISSN: 1359-6640, DOI: 10.1039/C6FD00031B
Faraday Discussions 192 2020-02-12
2015 Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow
Advances in theory and their application within the field of zeolite chemistry
published pages: 7044-7111, ISSN: 0306-0012, DOI: 10.1039/C5CS00029G
Chem. Soc. Rev. 44/20 2020-02-12
2015 K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
published pages: 9385 - 9396, ISSN: 0947-6539, DOI: 10.1002/chem.201500473
Chemistry - A European Journal 21 (26) 2020-02-12
2016 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
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation
published pages: 1-5, ISSN: 0947-6539, DOI: 10.1002/chem.201600330
Chemistry - A European Journal 2016, 22 2020-02-12
2016 K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy
published pages: 1991 - 2002, ISSN: 2155-5435, DOI: 10.1021/acscatal.5b02139
ACS CATALYSIS 6 (3) 2020-02-12
2016 M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
published pages: 7056-7069, ISSN: 1466-8033, DOI: 10.1039/C6CE01027J
CrystEngComm 18 (37) 2020-02-12
2016 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
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection
published pages: 5827 - 5832, ISSN: 2041-6520, DOI: 10.1039/C6SC00987E
CHEMICAL SCIENCE 7 (9) 2020-02-12
2016 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
Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium
published pages: 3057–3063, ISSN: 1867-3880, DOI: 10.1002/cctc.201600650
ChemCatChem 8 (19) 2020-02-12
2016 S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion
published pages: 5721-5732, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.6b01956
Chemistry of Materials 28 (16) 2020-02-12
2018 Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks
published pages: 138-148, ISSN: 0001-4842, DOI: 10.1021/acs.accounts.7b00404
Accounts of Chemical Research 51/1 2020-02-12
2016 A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
published pages: , ISSN: 1432-881X, DOI: 10.1007/s00214-016-1842-8
Theoretical Chemistry Accounts 135 (4): 102 2020-02-12
2016 S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions
published pages: 161–179, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00969
2017 P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
published pages: 53-69, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2016.11.010
Journal of Catalysis 345 2020-02-12
2015 A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
published pages: 23721-23734, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.5b06010
Journal of Physical Chemistry C 119 (41) 2020-02-12
2015 S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck
A comparison of barostats for the mechanical characterization of metal-organic frameworks
published pages: 5583 - 5597, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.5b00748
2015 J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
published pages: 1-12, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2015.08.015
Journal of Catalysis 331 2020-02-12

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