Template-based geometric simulation of flexible frameworks

Research output: Contribution to journalArticle

Abstract

Specialised modelling and simulation methods implementing simplified physical models are valuable generators of insight. Template-based geometric simulation is a specialised method for modelling flexible framework structures made up of rigid units. We review the background, development and implementation of the method, and its applications to the study of framework materials such as zeolites and perovskites. The “flexibility window” property of zeolite frameworks is a particularly significant discovery made using geometric simulation. Software implementing geometric simulation of framework materials, “GASP”, is freely available to researchers.
Original languageEnglish
Pages (from-to)415-431
Number of pages16
JournalMaterials
Volume5
Issue number3
DOIs
Publication statusPublished - 12 Mar 2012

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