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Computer Modelling of Microporous Materials

A special issue of Materials (ISSN 1996-1944).

Deadline for manuscript submissions: closed (31 December 2011) | Viewed by 5779

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Department of Chemistry, University College London, Gower Street, London WC1E 6BT, UK
Interests: solid state; computational chemistry; zeolites; catalysis

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Article
Template-Based Geometric Simulation of Flexible Frameworks
by Stephen A. Wells and Asel Sartbaeva
Materials 2012, 5(3), 415-431; https://doi.org/10.3390/ma5030415 - 12 Mar 2012
Cited by 16 | Viewed by 5453
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Computer Modelling of Microporous Materials)
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