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- Conference Paper
- C3
- open access
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
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Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
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- Journal Article
- A1
- open access
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
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Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
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Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
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- Conference Paper
- C3
- open access
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
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- Conference Paper
- C3
- open access
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
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A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies