| A complete catalytic cycle for supramolecular methanol‐to‐olefins conversion by linking theory with experiment DM McCann, D Lesthaeghe, PW Kletnieks, DR Guenther, MJ Hayman, ... Angewandte Chemie International Edition 47 (28), 5179-5182, 2008 | 322 | 2008 |
| Understanding the Failure of Direct C C Coupling in the Zeolite‐Catalyzed Methanol‐to‐Olefin Process D Lesthaeghe, V Van Speybroeck, GB Marin, M Waroquier Angewandte Chemie International Edition 45 (11), 1714-1719, 2006 | 305 | 2006 |
| First principle kinetic studies of zeolite-catalyzed methylation reactions V Van Speybroeck, J Van der Mynsbrugge, M Vandichel, K Hemelsoet, ... Journal of the American Chemical Society 133 (4), 888-899, 2011 | 197 | 2011 |
| Theoretical insights on methylbenzene side‐chain growth in ZSM‐5 zeolites for methanol‐to‐olefin conversion D Lesthaeghe, A Horre, M Waroquier, GB Marin, V Van Speybroeck Chemistry–A European Journal 15 (41), 10803-10808, 2009 | 191 | 2009 |
| Zeolite Shape‐Selectivity in the gem‐Methylation of Aromatic Hydrocarbons D Lesthaeghe, B De Sterck, V Van Speybroeck, GB Marin, M Waroquier Angewandte Chemie International Edition 46 (8), 1311-1314, 2007 | 188 | 2007 |
| 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, ... ChemCatChem 3 (1), 208-212, 2011 | 156 | 2011 |
| The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions D Lesthaeghe, V Van Speybroeck, GB Marin, M Waroquier Industrial & engineering chemistry research 46 (26), 8832-8838, 2007 | 115 | 2007 |
| What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? D Lesthaeghe, V Van Speybroeck, GB Marin, M Waroquier Chemical physics letters 417 (4-6), 309-315, 2006 | 114 | 2006 |
| Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion M Vandichel, D Lesthaeghe, J Van der Mynsbrugge, M Waroquier, ... Journal of Catalysis 271 (1), 67-78, 2010 | 99 | 2010 |
| 29Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry A Depla, D Lesthaeghe, TS van Erp, A Aerts, K Houthoofd, F Fan, C Li, ... The Journal of Physical Chemistry C 115 (9), 3562-3571, 2011 | 86 | 2011 |
| Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates D Lesthaeghe, V Van Speybroeck, M Waroquier Physical Chemistry Chemical Physics 11 (26), 5222-5226, 2009 | 74 | 2009 |
| MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth D Lesthaeghe, P Vansteenkiste, T Verstraelen, A Ghysels, ... The Journal of Physical Chemistry C 112 (25), 9186-9191, 2008 | 72 | 2008 |
| The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite‐Type Catalyst: A Molecular Modeling Study K Hemelsoet, A Nollet, M Vandichel, D Lesthaeghe, V Van Speybroeck, ... ChemCatChem 1 (3), 373-378, 2009 | 53 | 2009 |
| Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis T Verstraelen, BM Szyja, D Lesthaeghe, R Declerck, V Van Speybroeck, ... Topics in Catalysis 52 (9), 1261-1271, 2009 | 38 | 2009 |
| DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites D Lesthaeghe, V Van Speybroeck, GB Marin, M Waroquier The Journal of Physical Chemistry B 109 (16), 7952-7960, 2005 | 34 | 2005 |
| Efficient Use of Bifunctional Acid− Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites D Lesthaeghe, V Van Speybroeck, M Waroquier Journal of the American Chemical Society 126 (30), 9162-9163, 2004 | 32 | 2004 |
| Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization D Lesthaeghe, G Delcour, V Van Speybroeck, GB Marin, M Waroquier Microporous and mesoporous materials 96 (1-3), 350-356, 2006 | 24 | 2006 |
| Bifunctional acid–base catalyzed reactions in zeolites from the HSAB viewpoint K Hemelsoet, D Lesthaeghe, V Van Speybroeck, M Waroquier Chemical physics letters 419 (1-3), 10-15, 2006 | 19 | 2006 |
| Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis K Hemelsoet, D Lesthaeghe, V Van Speybroeck, M Waroquier The Journal of Physical Chemistry C 111 (7), 3028-3037, 2007 | 16 | 2007 |
| Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion D Lesthaeghe, V Van Speybroeck, M Waroquier Studies in surface science and catalysis 174, 741-744, 2008 | 2 | 2008 |
