Molecular modelling of structure direction phenomena

Alessandro Turrina, Paul A. Cox

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)peer-review


Organic structure-directing agents (OSDAs) are widely used in the synthesis of zeolitic materials. Molecular modelling methods are playing a key part in helping to establish the role of the OSDA in the synthesis process. Moreover, modelling is increasingly being used to design and screen new OSDAs for specific targets. This review aims to provide an overview of the methods used to investigate the relationship between OSDAs and their zeolitic products and to provide a series of examples to highlight the important contribution that modelling is making in this field.
Original languageEnglish
Title of host publicationStructure and Bonding
PublisherSpringer International Publishing AG
Number of pages28
Publication statusPublished - 15 Dec 2017

Publication series

NameStructure and Bonding
PublisherSpringer, Berlin, Heidelberg
ISSN (Print)0081-5993
ISSN (Electronic)1616-8550


  • de novo method
  • high-throughput screening
  • OSDA
  • template modelling
  • zeolite


Dive into the research topics of 'Molecular modelling of structure direction phenomena'. Together they form a unique fingerprint.

Cite this