Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison

Thibaud Latour, Laurence Leherte, Daniel Vercauteren, E.G. Derouane

Research output: Contribution to journalArticle

Abstract

Molecular modelling techniques have demonstrated their power as helpful tools in the design of molecular sieves. Seeking to automate and optimise this step of the design process in the field of zeolite structure-property relationship studies, we present a computerised procedure for the acquisition of the visual perception of a zeolite three-dimensional structure, and the interpretation of the structure in terms of elementary structural units. The memorisation of the visual perception in a semantic network form, the prospects for its chemical interpretation and its usefulness in an artificial intelligence-oriented structure-property study, as if a 'seeing' computer, instead of the chemist, observes another computer screen, are presented. © 1994 ESCOM Science Publishers B.V.
Original languageEnglish
Pages (from-to)265-284
Number of pages20
JournalJ. Comput.-Aided Materials Design
Volume1
DOIs
Publication statusPublished - 1 Oct 1994

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