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Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
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- Journal Article
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Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts
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- Journal Article
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Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
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- Journal Article
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- open access
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
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Designing nanoparticles and nanoalloys for gas-phase catalysis with controlled surface reactivity using colloidal synthesis and atomic layer deposition
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- open access
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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Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan
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Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts : evidence of parallel reaction paths to toluene and diphenylmethane
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Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
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- Journal Article
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Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium