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Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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- Journal Article
- A1
- open access
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
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Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations
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- A1
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Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy
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Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
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Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
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Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
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The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study