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Catalysis Series
Metal Organic Frameworks as Heterogeneous Catalysts
Edited by
Fransesc Llabres i Xamena;
Fransesc Llabres i Xamena
Universidad Politécncia de Valencia, Spain
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Jorge Gascon
Jorge Gascon
Associate Professor of Catalysis Engineering, Delft University of Technology, Netherlands
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Hardback ISBN:
978-1-84973-572-8
PDF ISBN:
978-1-84973-758-6
Series:
Catalysis Series
No. of Pages:
432
Publication date:
01 Jul 2013
Book Chapter
CHAPTER 6: Computational Approach to Chemical Reactivity of MOFs
By
Evgeny A. Pidko
;
Evgeny A. Pidko
Inorganic Materials Chemistry group
Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven
The Netherlands
Institute for Complex Molecular Systems
Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven
The Netherlands
[email protected]
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Emiel J. M. Hensen
Emiel J. M. Hensen
Inorganic Materials Chemistry group
Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven
The Netherlands
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Published:01 Jul 2013
-
Series: Catalysis Series
Page range:
209 - 234
Citation
E. A. Pidko and E. J. M. Hensen, in Metal Organic Frameworks as Heterogeneous Catalysts, ed. F. Llabres i Xamena and J. Gascon, The Royal Society of Chemistry, 2013, pp. 209-234.
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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.
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