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Special Issue "Computer Modelling of Microporous Materials"

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

Deadline for manuscript submissions: closed (31 December 2011)

Special Issue Editor

Guest Editor
Prof. Dr. Richard Catlow (Website)

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

Published Papers (1 paper)

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Open AccessArticle Template-Based Geometric Simulation of Flexible Frameworks
Materials 2012, 5(3), 415-431; doi:10.3390/ma5030415
Received: 26 January 2012 / Revised: 26 February 2012 / Accepted: 1 March 2012 / Published: 12 March 2012
Cited by 7 | PDF Full-text (933 KB)
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 [...] 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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