Template-based geometric simulation of flexible frameworks

Stephen Wells; Asel Sartbaeva

doi:10.3390/ma5030415

Template-based geometric simulation of flexible frameworks

Stephen Wells, Asel Sartbaeva

Research output: Contribution to journal › Article › peer-review

15 Citations (SciVal)

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 language	English
Pages (from-to)	415-431
Number of pages	16
Journal	Materials
Volume	5
Issue number	3
DOIs	https://doi.org/10.3390/ma5030415
Publication status	Published - 12 Mar 2012

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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.",

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AB - 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.

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Template-based geometric simulation of flexible frameworks

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