Computational approach to chemical reactivity of metal organic frameworks of MOFs

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

Research output: Chapter in Book/Report/Conference proceedingChapterProfessional

2 Downloads (Pure)

Abstract

This chapter presents an introductory overview of important theoretical concepts and practical tools essential for computational modeling of chemical reactivity of metal organic frameworks using quantum chemical calculations. Besides the description of the basic concepts underlying different quantum chemical methods and their applicability for modeling extended molecular systems, the power of state-of-the-art computational quantum chemical techniques is illustrated by relevant examples from recent studies.
Original languageEnglish
Title of host publicationMetal Organic Frameworks as Heterogeneous Catalysts
EditorsF. Llabrés i Xamena, J. Gascon
Place of PublicationCambridge
PublisherRoyal Society of Chemistry
Pages209-234
ISBN (Print)978-1-84973-572-8
DOIs
Publication statusPublished - 2013

Publication series

NameRSC catalysis series
Volume12

Fingerprint Dive into the research topics of 'Computational approach to chemical reactivity of metal organic frameworks of MOFs'. Together they form a unique fingerprint.

Cite this