摘要：

Catalystsremnipresent inhehemical industry.nderstandingfatalytichemicaleactions isrucialorational developmentfatalysts.he present paper describespproachesorimulating phenomena ineterogeneousatalysisnolecular level.odelingf poroustructuresndheirractalurfaces wille presented.imulationfdsorptionnd diffusionfeactantsnd products insidehe poresyeansf variousontearlondolecular Dynamicslgorithms is described,ollowedy quantumhemicalethodsoralculatingeactionsnhectiveenters.ptimizationf poretructuresndultiscaling proceduresompletehe picture.

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