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Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial Chemistry

A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of “collisions”. In order to avoid a possible bias arising from prescribed generic reaction mechanisms, the reactions are simulated in a way that treats the formation and breakage of individual chemical bonds as elementary operations.

Identiferoai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:32092
Date06 November 2018
CreatorsBenkö, Gil, Flamm, Christoph, Stadler, Peter F.
Source SetsHochschulschriftenserver (HSSS) der SLUB Dresden
LanguageEnglish
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/publishedVersion, doc-type:conferenceObject, info:eu-repo/semantics/conferenceObject, doc-type:Text
Rightsinfo:eu-repo/semantics/openAccess
Relation978-3-540-28848-0

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