@inbook{cf3d81b958b542ad8f4f95f560a89f89,
title = "Computational approach to chemical reactivity of metal organic frameworks of MOFs",
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.",
author = "E.A. Pidko and E.J.M. Hensen",
year = "2013",
doi = "10.1039/9781849737586-00209",
language = "English",
isbn = "978-1-84973-572-8",
series = "RSC catalysis series",
publisher = "Royal Society of Chemistry",
pages = "209--234",
editor = "{Llabr{\'e}s i Xamena}, F. and J. Gascon",
booktitle = "Metal Organic Frameworks as Heterogeneous Catalysts",
address = "United Kingdom",
}