WOG Catalysis research

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WOG Catalysis research

J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , (2018) , On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , Chemical Science , 9 (10), 2723-2732 , IF: 8.688 , 17/166 [Q1]

P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , (2018) , How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , ACS Catalysis , 8, 9579 − 9595 , IF: 11.384 , 11/145 [Q1]

L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck , (2018) , 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 , IF: 3.229 , 53/166 [Q2]

L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , (2018) , Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , Nature Communications , 9, 1, 204 , IF: 11.878 , 5/69 [Q1]

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 , (2018) , 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 , IF: 4.309 , 60/293 [Q1]

S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , (2018) , Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , Accounts of Chemical Research , 51 (1), 138-148 , IF: 21.661 , 7/171 [Q1]

C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , (2018) , Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , ChemPhysChem , 19 (4), 420-429 , IF: 3.077 , 10/36 [Q2]

J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck , (2018) , Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , Nature Communications , 9, 4899 , IF: 12.353 , 3/64 [Q1]

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 , (2018) , Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process , Nature Chemistry , 10 (8), 804-812 , IF: 25.870 , 4/166

R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , (2018) , 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 , IF: 5.313 , 6/36 [Q1]

S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , (2018) , Ab initio evaluation of Henry coefficients using importance sampling , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , IF: 5.399 , 5/36 [Q1]

P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin , (2017) , Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration , Journal of Materials Chemistry A , 5 (22), 11047-11054 , IF: 8.867 , 4/92 [Q1]

J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye , (2017) , Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 , ACS Catalysis , 7, 5773–5780 , IF: 10.614 , 11/145 [Q1]

A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , (2017) , Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , Chemistry of Materials , 29 (7), 3006–3019 , IF: 9.466 , 15/275 [Q1]

C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck , (2017) , Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification , Journal of Catalysis , 352, 401-414 , IF: 6.844 , 5/135 [Q1]

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 , (2017) , Metal-organic and covalent organic frameworks as single-site catalysts , Chemical Society Reviews , 46 (11), 3134-3184 , IF: 40.182 , 2/171 [Q1]

P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , (2017) , Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , Journal of Catalysis , 345, 53-69 , IF: 6.844 , 5/135 [Q1]

S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , (2017) , 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 , IF: 5.245 , 4/35 [Q1]

J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , (2017) , The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , ChemCatChem , 9 (12), 2203-2210 , IF: 4.803 , 29/145 [Q1]

J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , (2017) , 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 , IF: 6.844 , 5/135 [Q1]

R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck , (2017) , 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 , IF: 5.399 , 5/36 [Q1]

S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck , (2017) , Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , Journal of Physical Chemistry C , 121 (45), 25309-25322 , IF: 4.536 , 43/275 [Q1]

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , (2016) , Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , Chemistry of Materials , 28 (16), 5721-5732 , IF: 9.466 , 15/275 [Q1]

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 , (2016) , Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , Chemical Science , 7, 5827-5832 , IF: 9.144 , [Q1]

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 , (2016) , Mechanical energy storage performance of an aluminum fumarate metal-organic framework , Chemical Science , 7, 446-450 , IF: 9.144 , 14/163 [Q1]

J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , (2016) , On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , Journal of Catalysis , 340, 227 - 235 , IF: 7.354 , 4/135 [Q1]

K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , (2016) , 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 , IF: 9.307 , 11/144 [Q1]

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 , (2016) , Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , ChemCatChem , 8 (19) 3057–3063 , IF: 4.724 , 29/144 [Q1]

K. De Wispelaere, S. Bailleul, V. Van Speybroeck , (2016) , Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , Catalysis Science & Technology , 6, 2686 – 2705 , IF: 5.287 , 28/144 [Q1]

K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier , (2016) , Is the error on first-principles volume predictions absolute or relative? , Computational Materials Science , 117, 390-396 , IF: 2.086 , 100/271 [Q2]

A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , (2016) , Vibrational fingerprint of the absorption properties of UiO-type MOF materials , Theoretical Chemistry Accounts , 135, 4, 102 , IF: 1.806 , 92/144 [Q3]

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 , (2016) , A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation , Chemistry - A European Journal , 2016, 22, 1-5 , IF: 5.771 , 24/163 [Q1]

T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck , (2016) , Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , ChemPhysChem , 17 (21), 3447–3459 , IF: 3.075 , 8/35 [Q1]

M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck , (2016) , Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks , CrystEngComm , 18 (37), 7056-7069 , IF: 3.849 , 4/26 [Q1]

L. Joos, J. Huck, V. Van Speybroeck, B. Smit , (2016) , Cutting the cost of carbon capture: a case for carbon capture and utilization , Faraday Discussions , 192, 391-414 , IF: 3.544 , 43/144 [Q2]

J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , (2016) , Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , Journal of Physical Chemistry C , 120 (27), 14934-14947 , IF: 4.536 , 43/275 [Q1]

T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , (2016) , Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , IF: 5.301 , 5/35 [Q1]

L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck , (2015) , Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , Molecular Simulation , 41, 16-17, 1311-1328 , IF: 1.678 , 99/144 [Q3]

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , (2015) , QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , Journal of Computational Chemistry , 36, 13, 1015–1027 , IF: 3.648 , 40/163 [Q1]

M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , (2015) , How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , Journal of Catalysis , 328, 186-196 , IF: 7.354 , 4/135 [Q1]

M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , (2015) , Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , CrystEngComm , 17 (2), 395-406 , IF: 3.849 , 4/26 [Q1]

K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , (2015) , Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , Chemistry - A European Journal , 21 (26), 9385-9396 , IF: 5.771 , 24/163 [Q1]

K. Leus, P. Concepcion, M. Vandichel, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort , (2015) , Au@UiO-66: a base free oxidation catalyst , RSC Advances , 5 (29), 22334–22342 , IF: 3.289 , 48/163 [Q1]

V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow , (2015) , Advances in theory and their application within the field of zeolite chemistry , Chemical Society Reviews , Vol. 44 , 7044-7111 , IF: 34.090 , 2/163 [Q1]

L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , (2015) , Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , Energy & Environmental Science , 8, 2480-2491 , IF: 25.427 , 1/225 [Q1]

S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , (2015) , A comparison of barostats for the mechanical characterization of metal-organic frameworks , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , IF: 5.301 , 5/35 [Q1]

J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , (2015) , PPV Polymerization via the Gilch Route: Diradical Character of Monomers , Chemistry - A European Journal , 21, 19176-19185 , IF: 5.771 , 24/163 [Q1]

T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , (2015) , Mechanistic investigation on the oxygen transfer with the manganese-salen complex , ChemCatChem , 7 (17), 2711–2719 , IF: 4.724 , 29/144 [Q1]

T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , (2015) , The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , IF: 3.958 , 37/144 [Q2]

A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , (2015) , Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , Journal of Physical Chemistry C , 119, 41, 23721-23734 , IF: 4.509 , 38/271 [Q1]

J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck , (2015) , Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , Journal of Catalysis , 331, 1-12 , IF: 7.354 , 4/135 [Q1]

T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck , (2015) , Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , CrystEngComm , 17, 8612–8622 , IF: 3.849 , 4/26 [Q1]

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