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 , A. Lamaire, J. Wieme, A.E.J. Hoffman, V. Van Speybroeck , Faraday Discussions , 225, 301-323 , 2021 |
Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites , 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 , Nature Catalysis , 3, 1002-1009 , 2020 |
Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study , L. De Bruecker, J. Everaert, P. Van der Voort, C.V. Stevens, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 21 (22), 2489–2505 , 2020 |
Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation , 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 , JACS (Journal of the American Chemical Society) , 142 (47), 20107-20116 , 2020 |
Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions , R. Millan, P. Cnudde, A.E.J. Hoffman, C.W. Lopes, P. Concepcion, V. Van Speybroeck, M. Boronat , Journal of Physical Chemistry Letters , 11, 23, 10060-10066 , 2020 |
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts , 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 , Nature Materials , 19, 1081–1087 , 2020 |
Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations , S. A. F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, A. J. Logsdail , ACS Catalysis , 10, 15, 8904-8915 , 2020 |
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines , 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 , Macromolecules , 53, 10, 3832-3846 , 2020 |
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , P. Cnudde, R. Demuynck, S. Vandenbrande, M. Waroquier, G. Sastre, V. Van Speybroeck , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 |
Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials , 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 , ACS Materials Letters , 2 (4), 438-445 , 2020 |
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction , S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 388, 38-51 , 2020 |
Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker , 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 , JACS (Journal of the American Chemical Society) , 142 (6), 3174-3183 , 2020 |
Dynamic interplay between defective UiO-66 and protic solvents in activated processes , C. Caratelli, J. Hajek, E.J. Meijer, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 25 (67), 15315-15325 , 2019 |
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Nature Communications , 10, 4842 , 2019 |
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 |
A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , 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 , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 |
Pillared-layered metal-organic frameworks for mechanical energy storage applications , J. Wieme, S.M.J. Rogge, P.G. Yot, L. Vanduyfhuys, S.-K. Lee, J.-S. Chang, M. Waroquier, G. Maurin, V. Van Speybroeck , Journal of Materials Chemistry A , 7 (39), 22663-22674 , 2019 |
Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations , S. Bailleul, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , ChemCatChem , 11 (16), 3993-4010 , 2019 |
Thermal unequilibrium of strained black CsPbI3 thin films , 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 , Science , 365 (6454), 679-684 , 2019 |
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes , F. Muniz-Miranda, L. De Bruecker, A. De Vos, F. Vanden Bussche, C.V. Stevens, P. Van der Voort, K. Lejaeghere, V. Van Speybroeck , Journal of Physical Chemistry A , 123 (32), 6854-6867 , 2019 |
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) , A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , Zeitschrift für Kristallographie - Crystalline Materials , 234 (7-8), 529-545 , 2019 |
Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning , 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 , Matter , 1 (1), 219-234 , 2019 |
Collective action of water molecules in zeolite dealumination , M. Nielsen, A. Hafreager, R. Brogaard, K. De Wispelaere, H. Falsig, P. Beato, V. Van Speybroeck, S. Svelle , Catalysis Science & Technology , 9 (14), 3721-3725 , 2019 |
Ethene Dimerization on Zeolite-Hosted Ni ions: Reversible Mobilization of the Active Site , R. Brogaard, M. Kømurcu, M. Dyballa, A. Botan, V. Van Speybroeck, U. Olsbye, K. De Wispelaere , ACS Catalysis , 9, 5645−5650 , 2019 |
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics , 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 , ACS Catalysis , 9, 6320-6334 , 2019 |
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 |
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 |
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 150 (9), 094503 , 2019 |
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations , 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 , Computer Physics Communications , 236, 214-223 , 2019 |
Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66 , J. Marreiros, C. Caratelli, J. Hajek, A. Krajnc, G. Fleury, B. Bueken, D. De Vos, G. Mali, M. Roeffaers, V. Van Speybroeck, R. Ameloot , Chemistry of Materials , 31 (4), 1359-1369 , 2019 |
Ab initio evaluation of Henry coefficients using importance sampling , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , 2018 |
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck , Nature Communications , 9, 4899 , 2018 |
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks , R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 |
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 8, 9579 − 9595 , 2018 |
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process , 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 , Nature Chemistry , 10 (8), 804-812 , 2018 |
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Chemical Science , 9 (10), 2723-2732 , 2018 |
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 19 (4), 420-429 , 2018 |
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks , L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Journal of Computational Chemistry , 39 (16), p. 999-1011 , 2018 |
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Accounts of Chemical Research , 51 (1), 138-148 , 2018 |
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , 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 , Journal of Physical Chemistry C , 122, 5, 2734-2746 , 2018 |
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , Nature Communications , 9, 1, 204 , 2018 |
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 13 (12), 5861-5873 , 2017 |
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 121 (45), 25309-25322 , 2017 |
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification , C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck , Journal of Catalysis , 352, 401-414 , 2017 |
Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 , J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye , ACS Catalysis , 7, 5773–5780 , 2017 |
Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration , P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin , Journal of Materials Chemistry A , 5 (22), 11047-11054 , 2017 |
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , ChemCatChem , 9 (12), 2203-2210 , 2017 |
Metal-organic and covalent organic frameworks as single-site catalysts , 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 , Chemical Society Reviews , 46 (11), 3134-3184 , 2017 |
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , Journal of Catalysis , 349, 136-148 , 2017 |
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Chemistry of Materials , 29 (7), 3006–3019 , 2017 |
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 |
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 345, 53-69 , 2017 |
Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck , ChemPhysChem , 17 (21), 3447–3459 , 2016 |
Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , 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 , ChemCatChem , 8 (19) 3057–3063 , 2016 |
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Chemistry of Materials , 28 (16), 5721-5732 , 2016 |
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 120 (27), 14934-14947 , 2016 |
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks , M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck , CrystEngComm , 18 (37), 7056-7069 , 2016 |
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , 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 , Chemical Science , 7, 5827-5832 , 2016 |
Is the error on first-principles volume predictions absolute or relative? , K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier , Computational Materials Science , 117, 390-396 , 2016 |
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 |
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 340, 227 - 235 , 2016 |
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 |
Cutting the cost of carbon capture: a case for carbon capture and utilization , L. Joos, J. Huck, V. Van Speybroeck, B. Smit , Faraday Discussions , 192, 391-414 , 2016 |
Vibrational fingerprint of the absorption properties of UiO-type MOF materials , A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 |
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation , 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 , Chemistry - A European Journal , 2016, 22, 1-5 , 2016 |
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , ACS Catalysis , 6, 1991-2002 , 2016 |
Mechanical energy storage performance of an aluminum fumarate metal-organic framework , 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 , Chemical Science , 7, 446-450 , 2016 |
A comparison of barostats for the mechanical characterization of metal-organic frameworks , S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , 2015 |
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 |
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 331, 1-12 , 2015 |
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , D.E.P. Vanpoucke, K. Lejaeghere, V. Van Speybroeck, M. Waroquier, A. Ghysels , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 |
Advances in theory and their application within the field of zeolite chemistry , V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 |
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 |