Screening out unfeasible hypothetical zeolite structures via the closest non-adjacent OO pairs.

Abstract

To boost function-led discovery of new zeolites with desired pores and properties, millions of hypothetical zeolite structures have been predicted via various computational approaches. It is now well accepted that most of these predicted structures are experimentally unrealisable under conventional synthetic conditions. Many structure evaluation criteria… (More)
DOI: 10.1039/c6cp06217b

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