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DYNPOR SIGNED

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

DYNPOR project word cloud

Explore the words cloud of the DYNPOR project. It provides you a very rough idea of what is the project "DYNPOR" about.

too guest structural textbook regions zeolites dynamics experimental configurations free groundbreaking conversions first surface flexibility particles prominent framework molecules interesting guided place catalytic extensive nanoporous blocking contemporary explore capturing entropy rely active chemistry sufficient nanometer transformation competitive track horizon lattice frameworks energy modeling domains sampling static single materials vital organic restricted diffusion metal goals catalysis model yield full small heterogeneous nature dynamically outcomes material transitions insights keep simplistic transition complexity tailoring interplay chemical site sustainable simulate engineering models indispensable tools pores molecular network separations capture transformations

Project "DYNPOR" data sheet

The following table provides information about the project.

Coordinator	UNIVERSITEIT GENT Organization address address: SINT PIETERSNIEUWSTRAAT 25 city: GENT postcode: 9000 website: http://www.ugent.be 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	https://molmod.ugent.be/dynpor
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

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	UNIVERSITEIT GENT UNIVERSITEIT GENT Organization address address: SINT PIETERSNIEUWSTRAAT 25 city: GENT postcode: 9000 website: http://www.ugent.be contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	BE (GENT)	coordinator	1˙993˙750.00

Map

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

Publications

List of publications.
year	authors and title	journal	last update
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 fÃ¼r 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 Hâ€SAPOâ€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. MeiÃŸner, David M. Wilkins, Benjamin A. Helfrecht, PrzemysÅ‚aw Juda, SÃ©bastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. KÃ¼hne, 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. MartÃnez-EspÃn, 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 JosÃ© GutiÃ©rrezâ€Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck Modeling Gas Adsorption in Flexible Metalâ€“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 Metalâ€“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- BrÃ¸nsted 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 metalâ€“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 KÃ¸murcu, 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 BrÃ¸nsted 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, AndraÅ¾ 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 Metalâ€“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 Metalâ€“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 UiOâ€66 and Protic Solvents in Activated Processes published pages: 15315-15325, ISSN: 0947-6539, DOI: 10.1002/chem.201903178	Chemistry â€“ 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 ItiÃ©, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin Mechanical properties of a gallium fumarate metalâ€“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. LlabrÃ©s 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 Vanâ€…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 NevjestiÄ‡, Jelle Wieme, Sven M. J. Rogge, Hannes Depauw, Pascal Van Der Voort, Henk Vrielinck, Veronique Van Speybroeck Elucidating the Vibrational Fingerprint of the Flexible Metalâ€“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. MartÃnez-EspÃn, Magnus Morten, Sharon Mitchell, Javier Perez-Ramirez, Unni Olsbye, Bert M. Weckhuysen, Veronique Van Speybroeck, Freek Kapteijn, Jorge Gascon Structureâ€“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 metalâ€“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. SepÃºlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E. V. Ramos-Fernandez, F. X. LlabrÃ©s i Xamena, V. Van Speybroeck, J. Gascon Metalâ€“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 JosÃ© GutiÃ©rrez-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 Deâ€…Vos, Veronique Vanâ€…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 WestgÃ¥rd 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	COMPUTATIONAL MATERIALS SCIENCE 117	2020-02-12
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 BrÃ¸nsted 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 â€“ 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. ItiÃ©, 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 metalâ€“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: 3057â€“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 Metalâ€“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: 161â€“179, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00969	JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13 (1)	2020-02-12
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	JOURNAL OF CHEMICAL THEORY AND COMPUTATION 11 (12)	2020-02-12
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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