| 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 |
| 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 |
| 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 |
| PPV Polymerization via the Gilch Route: Diradical Character of Monomers , 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 , Chemistry - A European Journal , 21, 19176-19185 , 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 |
| 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 |
| Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 |
| Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Energy & Environmental Science , 8, 2480-2491 , 2015 |
| Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck , CrystEngComm , 17, 8612–8622 , 2015 |
| How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , Journal of Catalysis , 328, 186-196 , 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 |
| The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , 2015 |
| Mechanistic investigation on the oxygen transfer with the manganese-salen complex , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , ChemCatChem , 7 (17), 2711–2719 , 2015 |
| Au@UiO-66: a base free oxidation catalyst , 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 , RSC Advances , 5 (29), 22334–22342 , 2015 |
| QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , Journal of Computational Chemistry , 36, 13, 1015–1027 , 2015 |
| Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , CrystEngComm , 17 (2), 395-406 , 2015 |
| Critical analysis of the accuracy of models predicting or extracting liquid structure information , M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry B , 118 (9), 2451–2470 , 2014 |
| First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 |
| Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 |
| Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study , E. Verheyen, L. Joos, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, V. Van Speybroeck, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock , Materials Horizons , Vol. 1 , 582 - 587 , 2014 |
| Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach , M. Vandichel, S. Biswas, K. Leus, J. Paier, J. Sauer, T. Verstraelen, P. Van der Voort, M. Waroquier, V. Van Speybroeck , ChemPlusChem , 79 (8), 1183–1197 , 2014 |
| Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites , P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos , Journal of Catalysis , 317, 1–10 , 2014 |
| Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions , P. Valvekens, D. Jonckheere, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, E. Smolders, D. Depla, D. Roeffaers, D. De Vos , Chemical Science , 5 (11), 4517-4524 , 2014 |
| Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 140, 241103 , 2014 |
| Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , ChemCatChem , 6 (7), 1906-1918 , 2014 |
| Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) , P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin , Chemical Communications , 50, 9462-9464 , 2014 |
| Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 |
| Vanadium Metal-Organic Frameworks: Structures and Applications , P. Van der Voort, K. Leus, Y-Y Liu, M. Vandichel, V. Van Speybroeck, M. Waroquier, S. Biswas , New Journal of Chemistry , 38, 1853-1867 , 2014 |
| Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 |
| New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties , S. Biswas, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Journal of Physical Chemistry C , 117 (44), 22784–22796 , 2013 |
| Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 2013 (3), 2556–2567 , 2013 |
| Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene , Y-Y Liu, K. Leus, T. Bogaerts, K. Hemelsoet, E. Bruneel, V. Van Speybroeck, P. Van der Voort , ChemCatChem , 5 (12), 3657–3664 , 2013 |
| Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, F. Lynen, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 2013 (49), 8021-8023 , 2013 |
| Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr) , F. Vermoortele, B. Bueken, G. Le Bars, B. Van de Voorde, M. Vandichel, K. Houthoofd, A. Vimont, M. Daturi, M. Waroquier, V. Van Speybroeck, C. Kirschhock, D. De Vos , JACS (Journal of the American Chemical Society) , 135 (31), 11465–11468 , 2013 |
| Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization , M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 118-129 , 2013 |
| Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 |
| Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst , K. Leus, G. Vanhaelewyn, T. Bogaerts, Y-Y Liu, F. Esquivel, F. Callens, G.B. Marin, V. Van Speybroeck, H. Vrielinck, P. Van der Voort , Catalysis Today , 208, 97-105 , 2013 |
| Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 14 (8),1526-1545 , 2013 |
| On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 , A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit , Journal of Physical Chemistry C , 117, 11540-11554 , 2013 |
| Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , Y-Y Liu, R. Decadt, T. Bogaerts, K. Hemelsoet, A.M. Kaczmarek, D. Poelman, M. Waroquier, V. Van Speybroeck, R. Van Deun, P. Van der Voort , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 |
| Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst , J. De Decker, T. Bogaerts, I. Muylaert, S. Delahaye, F. Lynen, V. Van Speybroeck, A. Verberckmoes, P. Van der Voort , Materials Chemistry and Physics , 141 (2013), 967-972 , 2013 |
| Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 76-80 , 2013 |
| Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2221–2225 , 2013 |
| New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity , Y-Y Liu, S. Couck, M. Vandichel, M. Grzywa, K. Leus, S. Biswas, D. Volkmer, J. Gascon, F. Kapteijn, J.F.M. Denayer, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Inorganic Chemistry , 52 (1), 113-120 , 2013 |
| ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 138 (7), 07408 , 2013 |
| Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier , ChemCatChem , 5 (1), 173-184 , 2013 |
| Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols , M. Ide, M. El-Roz, E. De Canck, A. Vicente, T. Planckaert, T. Bogaerts, I. Van Driessche, F. Lynen, V. Van Speybroeck, F. Thibault-Starzyk, P. Van der Voort , Physical Chemistry Chemical Physics (PCCP) , 15, 642-650 , 2013 |
| Design of zeolite by inverse sigma transformation , E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , Nature Materials , 11 (12), 1059-1064 , 2012 |
| Synthesis, characterization and sorption properties of NH2-MIL-47 , K. Leus, S. Couck, M. Vandichel, G. Vanhaelewyn, Y-Y Liu, G.B. Marin, I. Van Driessche, D. Depla, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Physical Chemistry Chemical Physics (PCCP) , 14, 15562–15570 , 2012 |
| Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid , S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, J.A. Martens , Angewandte Chemie int. Ed. , 51 (44), 11010-11013 , 2012 |
| Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide , M. Vandichel, K. Leus, P. Van der Voort, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 294, 1-18 , 2012 |
| Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol , M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 137 (10), 104506 , 2012 |
| Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , J. Van der Mynsbrugge, M. Visur, U. Olsbye, P. Beato, M. Bjørgen, V. Van Speybroeck, S. Svelle , Journal of Catalysis , 292, 201-212 , 2012 |
| The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 545, 138-143 , 2012 |
| Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al) , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 8 (9), 3217-3231 , 2012 |
| Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system , A. Ghysels, M. Vandichel, T. Verstraelen, M. van der Veen, D. De Vos, M. Waroquier, V. Van Speybroeck , Theoretical Chemistry Accounts , 131 (7) 1234-1246 , 2012 |
| Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks , F. Vermoortele, M. Vandichel, B. Van de Voorde, R. Ameloot, M. Waroquier, V. Van Speybroeck, D. De Vos , Angewandte Chemie int. Ed. , 51(20), 4887-4890 , 2012 |
| Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) , Y-Y Liu, K. Leus, M. Grzywa, D. Weinberger, K. Strubbe, H. Vrielinck, R. Van Deun, D. Volkmer, V. Van Speybroeck, P. Van der Voort , European Journal of Inorganic Chemistry , (16) 2819 - 2827 , 2012 |
| Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 |
| Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds , S.K. Burger, M. Lacasse, T. Verstraelen, J.A. Drewry, P.T. Gunning, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 554-562 , 2012 |
| Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models , T. Verstraelen, S.V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. Smirnov , Journal of Physical Chemistry C , 116 (1), 490–504 , 2012 |
| The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene , K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Journal of Catalysis , 285 (1) 196-207 , 2012 |
| Assessment of atomic charge models for gas-phase computations on polypeptides , T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 |
| Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , Catalysis Today , 177 (1), 12-24 , 2011 |
| Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , S. Catak, K. Hemelsoet, L. Hermosilla, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 |
| Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 |
| The significance of parameters in charge equilibration models , T. Verstraelen, P. Bultinck, V. Van Speybroeck, P.W. Ayers, D. Van Neck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 7 (6), 1750-1764 , 2011 |
| Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies , B. De Moor, A. Ghysels, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , Journal of Chemical Theory and Computation (JCTC) , 7(4), 1090-1101 , 2011 |
| Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth , M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 7, 1045-1061 , 2011 |
| UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate , A. Depla, E. Verheyen, A. Verfeyken, M. Van Houteghem, K. Houthoofd, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens , Journal of Physical Chemistry C , 115(22), 11077-11088 , 2011 |
| First principle kinetic studies of zeolite-catalyzed methylation reactions , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 |
| Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian , A. Ghysels, H. Lee Woodcock III, J.D. Larkin, B.T. Miller, Y. Shao, J. Kong, D. Van Neck, V. Van Speybroeck, M. Waroquier, B.R. Brooks , Journal of Chemical Theory and Computation (JCTC) , 7 (2), 496–514 , 2011 |
| Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, V. Van Speybroeck , ChemCatChem , 3 (1), 208-212 , 2011 |
| The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation , K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 46, 5085-5087 , 2010 |
| TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Chemical Information and Modeling (JCIM) , 50 (9), 1736–1750 , 2010 |
