Computational chemistry of zeolite catalysis

E. A. Pidko, E. J.M. Hensen

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

3 Citations (Scopus)
1 Downloads (Pure)


This chapter presents an introductory overview of the basic concepts, power, capabilities, and limitations of modern quantum-chemical techniques for studying reactivity and chemical properties of zeolites. The subjects discussed here will include the methodological aspects of computational chemistry crucial for modeling extended chemical systems as well as recent relevant examples of application of computational methodologies for developing new concepts of zeolite reactivity. Emphasis will be made on the use of computational approaches for unraveling molecular-level phenomena underlying catalytic properties of zeolites.

Original languageEnglish
Title of host publicationZeolites and Zeolite-like Materials
EditorsB. Selz, L. Kustov
Place of PublicationAmsterdam
Number of pages25
ISBN (Print)978-0-444-63506-8
Publication statusPublished - 23 May 2016


  • Ab initio calculations
  • Catalysis
  • DFT calculations
  • Microkinetic modeling
  • Thermodynamics
  • Zeolites


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