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An efficient method for determining zeolite vertex symbols

✍ Scribed by M.M.J. Treacy; M.D. Foster; K.H. Randall

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
244 KB
Volume
87
Category
Article
ISSN
1387-1811

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✦ Synopsis

We present an efficient method for computing the topological vertex symbols of zeolite frameworks. The algorithm gets its efficiency by dividing the problem into a sequence of quickly executed breadth-first searches. For small rings (fewer than eight vertices), we find there is no speed gain compared with a distance table approach, both methods executing quickly. The main benefits occur for large rings, or when no ring exists, a situation that forces a fruitless search over the full model domain. In this situation, our method is typically 60 times faster.

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