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• W2052818681 abstract "We describe a computational procedure to predict chemically synthesizable organic structure directing agents (OSDAs) for zeolites. To identify these structure-directing agents, we apply transformations from organic chemistry to a library of available reagents. The compounds are scored based upon stability under synthesis conditions, rigidity, volume, geometric compatibility, and energy of interaction with the target zeolite. We illustrate the method on the three zeolites AEI, ITE, and STF. This method can be used to search for novel, perhaps cheaper or more effective, OSDAs to synthesize known zeolites. The method also has the potential to identify OSDAs that will allow the synthesis of novel, perhaps even theoretically predicted, zeolites." @default.
• W2052818681 created "2016-06-24" @default.
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• W2052818681 date "2013-01-01" @default.
• W2052818681 modified "2023-10-01" @default.
• W2052818681 title "Computational prediction of chemically synthesizable organic structure directing agents for zeolites" @default.
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• W2052818681 doi "https://doi.org/10.1039/c3ta10626h" @default.
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