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Simulating the structures of crystals and their surfaces

Catlow, C.R.A., Gay, D.H., Rohl, A.L., Sayle, D.C. (1996) Simulating the structures of crystals and their surfaces. Topics in Catalysis, 3 (1-2). pp. 135-167. ISSN 10225528 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
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Abstract

We review the application of computer simulation techniques to modelling the bulk and surface structures of complex materials. We show how recent developments have led to an increasingly predictive role for such calculations. We describe the use of simulations in modelling the adsorption of molecules on surfaces in problems of direct relevance to current catalytic studies. © J.C. Baltzer AG, Science Publishers.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Top. Catal. [Field not mapped to EPrints] AD - Royal Institution of Great Britain, 21 Albemarle Street, London W1X4BS, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Computer simulation, Microporous materials, Oxides, Silicates, Surface structures
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 21 Jan 2015 15:41 UTC
Last Modified: 29 May 2019 14:07 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46837 (The current URI for this page, for reference purposes)
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