ERC DYNPOR

ERC DYNPOR

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H20ERC2015000301

Promotor(s)

V. Van Speybroeck

Description

In ERC DYNPOR publications, acknowledge as follows: The research leading to these results has received funding from the European Research Council under the European Union's Horizon 2020 Programme / ERC Grant Agreement No 647755.

All forms of dissemination of the results need to contain the following logo:

Attachments (ZAP restricted field)

DYNPOR_WO-fiche.pdf

ERC_H2020_richtlijnen.pdf

Grant agreement

Project funding (ZAP restricted)

Promotore(n): V. Van Speybroeck

Financierende instantie: The European Research Council Agency, ERC

Data: 01/08/2015 to 31/07/2020

Bedrag: €1.993.750,00

Personeel: S. Bailleul, K. De Wispelaere

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

TIER1

2017-66 Enhanced sampling study of the methylation of ethene, propene and trans-2-butene. / Period: 01/11/2017 to 30/04/2018 / Node days: 3300 days / Users: S. Bailleul, P. Cnudde, K. De Wispelaere, V. Van Speybroeck / Remaining days: 9 days

ERC DYNPOR H20ERC2015000301

2016-64 Benchmark study of ab initio molecular dynamics simulations for the methylation of HMB / Period: 01/11/2016 to 30/04/2017 / Node days: 4812 days / Users: S. Bailleul, P. Cnudde, V. Van Speybroeck / Remaining days: 2812 days

ERC DYNPOR H20ERC2015000301

2016-34 Dynamical first principle modelling of zeolite dealumination in H-SSZ-13 / Period: 01/07/2016 to 31/10/2016 / Node days: 3624 days / Users: K. De Wispelaere / Remaining days: 3624 days

ERC DYNPOR H20ERC2015000301

2015-028 Dynamical first principle benchmark studies on alkene methylation in H-ZSM-5 / Period: 01/12/2015 to 30/06/2016 / Node days: 1400 days / Users: K. De Wispelaere, S. Bailleul, V. Van Speybroeck / Remaining days: 0 days

ERC DYNPOR H20ERC2015000301

Investigating active sites in hydroxylated and dehydroxylated UiO-66 for catalysis of Oppenauer-type oxidation / Period: 01/07/2016 to 31/10/2016 / Node days: 2110 days / Users: C. Caratelli / Remaining days: 2110 days

ERC DYNPOR H20ERC2015000301

Project publications (A1)

V. Van Speybroeck, M. Bocus, P. Cnudde, L. Vanduyfhuys

Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations

ACS Catalysis 13, 17, 11455-11493 (2023)

http://dx.doi.org/10.1021/acscatal.3c01945

V. Van Speybroeck

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Philosophical Transactions of the Royal Society A 381, 2250 & 20220239 (2023)

https://doi.org/10.1098/rsta.2022.0239

S. Vanlommel, A.E.J. Hoffman, S. Smet, S. Radhakrishnan, K. Asselman, C. V. Chandran, E. Breynaert, C. Kirschhock, J.A. Martens, V. Van Speybroeck

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation

Chemistry - A European Journal 28, 68, e202202621 (2022)

https://doi.org/10.1002/chem.202202621

J.A. Steele, T. Braeckevelt, V. Prakasam, G. Degutis, H. Yuan, H. Jin, E. Solano, P. Puech, S. Basak, M.I. Pintor-Monroy, H. Van Gorp, G. Fleury, R.X. Yang, Z. Lin, H. Huang, E. Debroye, D. Chernyshov, B. Chen, M. Wei, Y. Hou, R. Gehlhaar, J. Genoe, S. De Feyter, S.M.J. Rogge, A. Walsh, E.H. Sargent, P. Yang, J. Hofkens, V. Van Speybroeck, M.B.J. Roeffaers

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Nature Communications 13, 7513 (2022)

https://doi.org/10.1038/s41467-022-35255-9

M. Morten, T. Cordero-Lanzac, P. Cnudde, E. A. Redekop, S. Svelle, V. Van Speybroeck, U. Olsbye

Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts

Journal of Catalysis 404, 594-606 (2021)

http://dx.doi.org/10.1016/j.jcat.2021.11.002

M. Filez, C. Caratelli, M. Rivera-Torrente, F. Muniz-Miranda, M. Hoek, M. Altelaar, A.J.R. Heck, V. Van Speybroeck, B.M. Weckhuysen

Elucidation of the pre-nucleation phase directing metal-organic framework formation

Cell Reports Physical Science 2, 12, 100680 (2021)

dx.doi.org/10.1016/j.xcrp.2021.100680

P. M. Mileo, S.M.J. Rogge, M. Houlleberghs, E. Breynaert, J.A. Martens, V. Van Speybroeck

Interfacial study of clathrates confined in reversed silica pores

Journal of Materials Chemistry A 9(38), 21835-21844 (2021)

http://dx.doi.org/10.1039/D1TA03105H

R. Millan, P. Cnudde, V. Van Speybroeck, M. Boronat

Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

JACS Au (Journal of the American Chemical Society) 1 (10), 1778–1787 (2021)

http://dx.doi.org/10.1021/jacsau.1c00337

S. Vandenhaute, S.M.J. Rogge, V. Van Speybroeck

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

Frontiers in Chemistry 9, 718920 (2021)

http://dx.doi.org/10.3389/fchem.2021.718920

V. Van Speybroeck, S. Vandenhaute, A.E.J. Hoffman, S.M.J. Rogge

Towards modeling spatiotemporal processes in metal–organic frameworks

Trends in Chemistry 3 (8): 605-619 (2021)

http://dx.doi.org/10.1016/j.trechm.2021.04.003

R. Thür, D. Van Havere, N. Van Velthoven, S. Smolders, A. Lamaire, J. Wieme, V. Van Speybroeck, D. De Vos, I. Vankelecom

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Journal of Materials Chemistry A 9 (21), 12782-12796 (2021)

http://dx.doi.org/10.1039/D0TA10207E

Y. Sun, S.M.J. Rogge, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, V. Van Speybroeck, J.-C. Tan

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Nature Materials 20 (7), 1015–1023 (2021)

http://dx.doi.org/10.1038/s41563-021-00977-6

S. Borgmans, S.M.J. Rogge, J. De Vos, C.V. Stevens, P. Van der Voort, V. Van Speybroeck

Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol

Angewandte Chemie int. Ed. 60 (16), 8913-8922 (2021)

http://dx.doi.org/10.1002/anie.202017153

L.H. Wee, S. Vandenbrande, S.M.J. Rogge, J. Wieme, K. Asselman, E. Jardim, J. Silvestre-Albero, J. Navarro, V. Van Speybroeck, J.A. Martens, C. Kirschhock

Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation

JACS (Journal of the American Chemical Society) 143 (13), 4962-4968 (2021)

http://dx.doi.org/10.1021/jacs.0c08942

M.L. Bols, B.E.R. Snyder, H.M. Rhoda, P. Cnudde, G. Fayad, R.A. Schoonheydt, V. Van Speybroeck, E.I. Solomon, B. F. Sels

Coordination and activation of nitrous oxide by iron zeolites

Nature Catalysis 4, 332-340 (2021)

http://dx.doi.org/10.1038/s41929-021-00602-4

P. Iacomi, J.S. Lee, L. Vanduyfhuys, K. H. Cho, P. Fertey, J. Wieme, D. Granier, G. Maurin, V. Van Speybroeck, J.-S. Chang, P.G. Yot

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

Chemical Science 12, 5682-5687 (2021)

http://dx.doi.org/10.1039/D1SC00205H

J. Wieme, V. Van Speybroeck

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

Journal of Materials Chemistry A 11 (8), 4898-4906 (2021)

http://dx.doi.org/10.1039/D0TA09462E

P. Cnudde, E. A. Redekop, W. Dai, N.G. Porcaro, M. Waroquier, S. Bordiga, M. Hunger, L. Li, U. Olsbye, V. Van Speybroeck

Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites

Angewandte Chemie int. Ed. 60(18): 10016-10022 (2021)

http://dx.doi.org/10.1002/anie.202017025

A. Lamaire, J. Wieme, A.E.J. Hoffman, V. Van Speybroeck

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

Faraday Discussions 225, 301-323 (2021)

http://dx.doi.org/10.1039/D0FD00025F

J. Vercammen, M. Bocus, S. E. Neale, A. Bugaev, P. Tomkins, J. Hajek, S. Van Minnebruggen, A. Soldatov, A. Krajnc, G. Mali, V. Van Speybroeck, D. De Vos

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites

Nature Catalysis 3, 1002-1009 (2020)

http://dx.doi.org/10.1038/s41929-020-00533-6

L. De Bruecker, J. Everaert, P. Van der Voort, C.V. Stevens, M. Waroquier, V. Van Speybroeck

Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study

ChemPhysChem 21 (22), 2489–2505 (2020)

https://doi.org/10.1002/cphc.202000592

C. Krishnaraj, H. S. Jena, L. Bourda, A. Laemont, P. Pachfule, J. Roeser, C. V. Chandran, S. Borgmans, S.M.J. Rogge, K. Leus, C.V. Stevens, J.A. Martens, V. Van Speybroeck, E. Breynaert, A. Thomas, P. Van der Voort

Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation

JACS (Journal of the American Chemical Society) 142 (47), 20107-20116 (2020)

http://dx.doi.org/10.1021/jacs.0c09684

R. Millan, P. Cnudde, A.E.J. Hoffman, C.W. Lopes, P. Concepcion, V. Van Speybroeck, M. Boronat

Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions

Journal of Physical Chemistry Letters 11, 23, 10060-10066 (2020)

http://dx.doi.org/10.1021/acs.jpclett.0c03020

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

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

Nature Materials 19, 1081–1087 (2020)

http://dx.doi.org/10.1038/s41563-020-0800-y

S. A. F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, A. J. Logsdail

Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations

ACS Catalysis 10, 15, 8904-8915 (2020)

http://dx.doi.org/10.1021/acscatal.0c01454

E. Van den Broeck, B. Verbraeken, K. Dedecker, P. Cnudde, L. Vanduyfhuys, T. Verstraelen, K. Van Hecke, V. V. Jerca, S. Catak, R. Hoogenboom, V. Van Speybroeck

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

Macromolecules 53, 10, 3832-3846 (2020)

http://dx.doi.org/10.1021/acs.macromol.0c00865

P. Cnudde, R. Demuynck, S. Vandenbrande, M. Waroquier, G. Sastre, V. Van Speybroeck

Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors

JACS (Journal of the American Chemical Society) 142 (13), 6007-6017 (2020)

http://dx.doi.org/10.1021/jacs.9b10249

S.M.J. Rogge, P.G. Yot, J. Jacobsen, F. Muniz-Miranda, S. Vandenbrande, J. Gosch, V. Ortiz, I. Collings, S. Devautour-Vinot, G. Maurin, N. Stock, V. Van Speybroeck

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

ACS Materials Letters 2 (4), 438-445 (2020)

http://dx.doi.org/10.1021/acsmaterialslett.0c00042

S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Journal of Catalysis 388, 38-51 (2020)

http://dx.doi.org/10.1016/j.jcat.2020.04.015

X. Feng, J. Hajek, H. S. Jena, G. Wang, S. K. P. Veerapandian, R. Morent, N. De Geyter, K. Leyssens, A.E.J. Hoffman, V. Meynen, C. Marquez, D. De Vos, V. Van Speybroeck, K. Leus, P. Van der Voort

Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker

JACS (Journal of the American Chemical Society) 142 (6), 3174-3183 (2020)

http://dx.doi.org/10.1021/jacs.9b13070

J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective

ACS Applied Materials & Interfaces 11 (42), 38697-38707 (2019)

http://dx.doi.org/10.1021/acsami.9b12533

C. Caratelli, J. Hajek, E.J. Meijer, M. Waroquier, V. Van Speybroeck

Dynamic interplay between defective UiO-66 and protic solvents in activated processes

Chemistry - A European Journal 25 (67), 15315-15325 (2019)

http://dx.doi.org/10.1002/chem.201903178

S.M.J. Rogge, M. Waroquier, V. Van Speybroeck

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

Nature Communications 10, 4842 (2019)

http://dx.doi.org/10.1038/s41467-019-12754-w

J. Wieme, S.M.J. Rogge, P.G. Yot, L. Vanduyfhuys, S.-K. Lee, J.-S. Chang, M. Waroquier, G. Maurin, V. Van Speybroeck

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

Journal of Materials Chemistry A 7 (39), 22663-22674 (2019)

http://dx.doi.org/10.1039/C9TA01586H

L. Vanduyfhuys, V. Van Speybroeck

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

Communications Physics 2, 102 (2019)

http://dx.doi.org/10.1038/s42005-019-0204-y

S. Bailleul, I. Yarulina, A.E.J. Hoffman, A. Dokania, E. Abou-Hamad, A. Dutta Chowdhury, G. Pieters, J. Hajek, K. De Wispelaere, M. Waroquier, J. Gascon, V. Van Speybroeck

A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion

JACS (Journal of the American Chemical Society) 141 (37), 14823-14842 (2019)

https://doi.org/10.1021/jacs.9b07484

F. Muniz-Miranda, L. De Bruecker, A. De Vos, F. Vanden Bussche, C.V. Stevens, P. Van der Voort, K. Lejaeghere, V. Van Speybroeck

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

Journal of Physical Chemistry A 123 (32), 6854-6867 (2019)

http://dx.doi.org/10.1021/acs.jpca.9b05216

S. Bailleul, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck

Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations

ChemCatChem 11 (16), 3993-4010 (2019)

http://dx.doi.org/10.1002/cctc.201900618

J.A. Steele, H. Jin, I. Dovgaliuk, R.F. Berger, T. Braeckevelt, H. Yuan, C. Martin, E. Solano, K. Lejaeghere, S.M.J. Rogge, C. Notebaert, W. Vandezande, K.P.F. Janssen, B. Goderis, E. Debroye, Y.-K. Wang, Y. Dong, D. Ma, M. Saidaminov, H. Tan, Z. Lu, V. Dyadkin, D. Chernyshov, V. Van Speybroeck, E.H. Sargent, J. Hofkens, M. Roeffaers

Thermal unequilibrium of strained black CsPbI3 thin films

Science 365 (6454), 679-684 (2019)

http://dx.doi.org/10.1126/science.aax3878

A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck

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

Zeitschrift für Kristallographie - Crystalline Materials 234 (7-8), 529-545 (2019)

http://dx.doi.org/10.1515/zkri-2018-2154

P.Z. Moghadam, S.M.J. Rogge, A. Li, C.-M. Chow, J. Wieme, N. Moharrami, M. Aragones-Anglada, G. Conduit, D.A. Gomez-Gualdron, V. Van Speybroeck, D. Fairen-Jimenez

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

Matter 1 (1), 219-234 (2019)

http://dx.doi.org/10.1016/j.matt.2019.03.002

M. Nielsen, A. Hafreager, R. Brogaard, K. De Wispelaere, H. Falsig, P. Beato, V. Van Speybroeck, S. Svelle

Collective action of water molecules in zeolite dealumination

Catalysis Science & Technology 9 (14), 3721-3725 (2019)

http://dx.doi.org/10.1039/c9cy00624a

R. Brogaard, M. Kømurcu, M. Dyballa, A. Botan, V. Van Speybroeck, U. Olsbye, K. De Wispelaere

Ethene Dimerization on Zeolite-Hosted Ni ions: Reversible Mobilization of the Active Site

ACS Catalysis 9, 5645−5650 (2019)

https://doi.org/10.1021/acscatal.9b00721

A. Ramirez Galilea, A. Dutta Chowdhury, A. Dokania, P. Cnudde, M. Caglayan, I. Yarulina, E. Abou-Hamad, L. Gevers, S. Ould-Chikh, K. De Wispelaere, V. Van Speybroeck, J. Gascon

Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics

ACS Catalysis 9, 6320-6334 (2019)

https://doi.org/10.1021/acscatal.9b01466

S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes

Advanced Theory and Simulations 2 (4), 1800177 (2019)

http://dx.doi.org/10.1002/adts.201800177

V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti

Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations

Journal of Chemical Theory and Computation 15 (5), 3237-3249 (2019)

http://dx.doi.org/10.1021/acs.jctc.8b01297

V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D. Wilkins, P. Juda, S.P. Bienvenue, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. Kühne, D. Manolopoulos, T. Markland, J. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck, M. Ceriotti

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations

Computer Physics Communications 236, 214-223 (2019)

http://dx.doi.org/10.1016/j.cpc.2018.09.020

A. Lamaire, J. Wieme, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Journal of Chemical Physics 150 (9), 094503 (2019)

http://dx.doi.org/10.1063/1.5085649

J. Marreiros, C. Caratelli, J. Hajek, A. Krajnc, G. Fleury, B. Bueken, D. De Vos, G. Mali, M. Roeffaers, V. Van Speybroeck, R. Ameloot

Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66

Chemistry of Materials 31 (4), 1359-1369 (2019)

http://dx.doi.org/10.1021/acs.chemmater.8b04734

S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen

Ab initio evaluation of Henry coefficients using importance sampling

Journal of Chemical Theory and Computation 14 (12), 6359–6369 (2018)

http://dx.doi.org/10.1021/acs.jctc.8b00892

J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck

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

Nature Communications 9, 4899 (2018)

http://dx.doi.org/10.1038/s41467-018-07298-4

R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Journal of Chemical Theory and Computation 14 (11), pp 5511–5526 (2018)

http://dx.doi.org/10.1021/acs.jctc.8b00725

P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

ACS Catalysis 8, 9579 − 9595 (2018)

http://dx.doi.org/10.1021/acscatal.8b01779

I. Yarulina, K. De Wispelaere, S. Bailleul, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. S. Martínez-Espín, M. Morten, S. Mitchell, J. Perez-Ramirez, U. Olsbye, B.M. Weckhuysen, V. Van Speybroeck, F. Kapteijn, J. Gascon

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

Nature Chemistry 10 (8), 804-812 (2018)

http://dx.doi.org/10.1038/s41557-018-0081-0

J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

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

Chemical Science 9 (10), 2723-2732 (2018)

http://dx.doi.org/10.1039/C7SC04947A

C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

ChemPhysChem 19 (4), 420-429 (2018)

http://dx.doi.org/10.1002/cphc.201701109

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

Journal of Computational Chemistry 39 (16), p. 999-1011 (2018)

http://dx.doi.org/10.1002/jcc.25173

S.M.J. Rogge, M. Waroquier, V. Van Speybroeck

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

Accounts of Chemical Research 51 (1), 138-148 (2018)

http://dx.doi.org/10.1021/acs.accounts.7b00404

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Journal of Physical Chemistry C 122, 5, 2734-2746 (2018)

http://dx.doi.org/10.1021/acs.jpcc.7b11031

L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck

Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

Nature Communications 9, 1, 204 (2018)

http://dx.doi.org/10.1038/s41467-017-02666-y

R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations

Journal of Chemical Theory and Computation (JCTC) 13 (12), 5861-5873 (2017)

http://dx.doi.org/10.1021/acs.jctc.7b01014

S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck

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

Journal of Physical Chemistry C 121 (45), 25309-25322 (2017)

http://dx.doi.org/10.1021/acs.jpcc.7b08971

C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Journal of Catalysis 352, 401-414 (2017)

http://dx.doi.org/10.1016/j.jcat.2017.06.014

J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5

ACS Catalysis 7, 5773–5780 (2017)

http://dx.doi.org/10.1021/acscatal.7b01643

J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck

The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

ChemCatChem 9 (12), 2203-2210 (2017)

http://dx.doi.org/10.1002/cctc.201601689

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. Llabres i Xamena, V. Van Speybroeck, J. Gascon

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

Chemical Society Reviews 46 (11), 3134-3184 (2017)

http://dx.doi.org/10.1039/C7CS00033B

P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin

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

Journal of Materials Chemistry A 5 (22), 11047-11054 (2017)

http://dx.doi.org/10.1039/C7TA01559C

J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane

Journal of Catalysis 349, 136-148 (2017)

http://dx.doi.org/10.1016/j.jcat.2017.03.007

A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere

Missing linkers: an alternative pathway to UiO-66 electronic structure engineering

Chemistry of Materials 29 (7), 3006–3019 (2017)

http://dx.doi.org/10.1021/acs.chemmater.6b05444

S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions

Journal of Chemical Theory and Computation (JCTC) 13 (1), 161–179 (2017)

http://dx.doi.org/10.1021/acs.jctc.6b00969

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

Journal of Catalysis 345, 53-69 (2017)

http://dx.doi.org/10.1016/j.jcat.2016.11.010

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

ChemPhysChem 17 (21), 3447–3459 (2016)

http://dx.doi.org/10.1002/cphc.201600734

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

ChemCatChem 8 (19) 3057–3063 (2016)

http://dx.doi.org/10.1002/cctc.201600650

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

Chemistry of Materials 28 (16), 5721-5732 (2016)

http://dx.doi.org/10.1021/acs.chemmater.6b01956

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

Journal of Physical Chemistry C 120 (27), 14934-14947 (2016)

http://dx.doi.org/10.1021/acs.jpcc.6b04422

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

CrystEngComm 18 (37), 7056-7069 (2016)

10.1039/C6CE01027J

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

Chemical Science 7, 5827-5832 (2016)

http://dx.doi.org/10.1039/C6SC00987E

K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier

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

Computational Materials Science 117, 390-396 (2016)

http://dx.doi.org/10.1016/j.commatsci.2016.01.039

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

Journal of Chemical Theory and Computation (JCTC) 12(8), 3894-3912 (2016)

http://dx.doi.org/10.1021/acs.jctc.6b00456

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

Journal of Catalysis 340, 227 - 235 (2016)

http://dx.doi.org/10.1016/j.jcat.2016.05.018

K. De Wispelaere, S. Bailleul, V. Van Speybroeck

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

Catalysis Science & Technology 6, 2686 – 2705 (2016)

http://dx.doi.org/10.1039/C5CY02073E

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

Theoretical Chemistry Accounts 135, 4, 102 (2016)

http://dx.doi.org/10.1007/s00214-016-1842-8

L. Joos, J. Huck, V. Van Speybroeck, B. Smit

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

Faraday Discussions 192, 391-414 (2016)

http://dx.doi.org/10.1039/C6FD00031B

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

Chemistry - A European Journal 2016, 22, 1-5 (2016)

http://dx.doi.org/10.1002/chem.201600330

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

ACS Catalysis 6, 1991-2002 (2016)

http://dx.doi.org/10.1021/acscatal.5b02139

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

Chemical Science 7, 446-450 (2016)

http://dx.doi.org/10.1039/C5SC02794B

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

Journal of Chemical Theory and Computation (JCTC) 11 (12), 5583-5597 (2015)

http://dx.doi.org/10.1021/acs.jctc.5b00748

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

Journal of Physical Chemistry C 119, 41, 23721-23734 (2015)

http://dx.doi.org/10.1021/acs.jpcc.5b06010

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

Journal of Catalysis 331, 1-12 (2015)

http://dx.doi.org/10.1016/j.jcat.2015.08.015

V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow

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

Chemical Society Reviews Vol. 44 , 7044-7111 (2015)

http://dx.doi.org/10.1039/C5CS00029G

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

Chemistry - A European Journal 21 (26), 9385-9396 (2015)

http://dx.doi.org/10.1002/chem.201500473

Project related conferences, workshops, meetings & stays

FlexMOF Symposium 2019

Tue, 03/12/2019 to Thu, 05/12/2019

Participants: S.M.J. Rogge, A.E.J. Hoffman

EuroMOF2019

Sun, 27/10/2019 to Wed, 30/10/2019

Participants: V. Van Speybroeck, L. Vanduyfhuys, S. Vandenhaute, A. Lamaire, A.E.J. Hoffman, S. Borgmans, S.M.J. Rogge

MOFSIM2019

Wed, 10/04/2019 to Fri, 12/04/2019

Participants: V. Van Speybroeck, L. Vanduyfhuys, C. Caratelli, J. Cerutti Torres, R. Goeminne, J. Hajek, A. De Vos, K. Lejaeghere, S. Borgmans, K. Dedecker, J. De Vos, A.E.J. Hoffman, A. Lamaire, J. Wieme, M. Cools-Ceuppens, S.M.J. Rogge

MOF2018

Sun, 09/12/2018 to Thu, 13/12/2018

Participants: J. Wieme, A. De Vos, C. Caratelli, S.M.J. Rogge, J. Hajek

EuroMOF2017

Sun, 29/10/2017 to Thu, 02/11/2017

Participants: A. Lamaire, C. Caratelli, J. Wieme, S.M.J. Rogge, J. Hajek, L. Vanduyfhuys, A.E.J. Hoffman

EUROMAT 2017

Sun, 17/09/2017 to Fri, 22/09/2017

Participants: A. De Vos, J. Wieme, S. De Waele, S.M.J. Rogge, J. Hajek, L. Vanduyfhuys, K. Lejaeghere, A. Ghysels, V. Van Speybroeck

EUROPACAT 2017

Sun, 27/08/2017 to Thu, 31/08/2017

Participants: V. Van Speybroeck, J. Hajek, P. Cnudde, C. Caratelli, S. Bailleul

VASP training school

Wed, 31/08/2016 to Sat, 03/09/2016

Participants: P. Cnudde, K. Lejaeghere, C. Caratelli, S. Bailleul, A. De Vos, J. Hajek

252nd ACS National Meeting & Exposition

Sun, 21/08/2016 to Thu, 25/08/2016

Participants: K. De Wispelaere, J. Hajek, T. De Meyer

Post-symposium on Catalysis for Syngas and Methanol Conversion (PSCSMC-2016) of the 16th International Congress on Catalysis (ICC)

Sat, 09/07/2016 to Mon, 11/07/2016

Participants: K. De Wispelaere

French Conference on Catalysis (FCCat1)

Mon, 23/05/2016 to Fri, 27/05/2016

Participants: V. Van Speybroeck, M. Waroquier

251st ACS National Meeting

Sun, 13/03/2016 to Thu, 17/03/2016

Participants: K. De Wispelaere, A. Ghysels

NCCC XVII

Mon, 07/03/2016 to Wed, 09/03/2016

Participants: K. De Wispelaere, S. Bailleul, J. Hajek, Y. Pauwels, C. Caratelli

Challenges in Computational Homogeneous Catalysis

Thu, 03/09/2015 to Fri, 04/09/2015

Participants: V. Van Speybroeck

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