Reaction centre accessibility. I. Calculation of reaction centre congestion and influence of structure flexibility

DOI10.1016/S0097-8485(00)00068-1MaRDI QIDQ4458856zbMATH OpenOpenAlexWikidataFDO

Authors Sergio Magni, Guido Sello

Publication date 14 March 2004

Published in Computers & Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0097-8485(00)00068-1

zbMATH Keywords

Centre accessibilityCongestionFlexibilityModellingReactivity

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20)

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• Reaction centre accessibility. II. Role of reaction centre congestion in the calculation of reaction centre accessibility

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