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Quantum Mechanical Modeling of Catalytic Processes

Quantum Mechanical Modeling of Catalytic Processes Advances in quantum chemical methods in combination with exponential growth in the computational speed of computers have enabled researchers in the field of catalysis to apply electronic structure calculations to a wide variety of increasingly complex problems. Such calculations provide insights into why and how changes in the composition and structure of catalytically active sites affect their activity and selectivity for targeted reactions. The aim of this review is to survey the recent advances in the methods used to make quantum chemical calculations and to define transition states as well as to illustrate the application of these methods to a selected series of examples taken from the authors' recent work. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annual Review of Chemical and Biomolecular Engineering Annual Reviews

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Publisher
Annual Reviews
Copyright
Copyright © 2011 by Annual Reviews. All rights reserved
ISSN
1947-5438
eISSN
1947-5446
DOI
10.1146/annurev-chembioeng-061010-114108
pmid
22432627
Publisher site
See Article on Publisher Site

Abstract

Advances in quantum chemical methods in combination with exponential growth in the computational speed of computers have enabled researchers in the field of catalysis to apply electronic structure calculations to a wide variety of increasingly complex problems. Such calculations provide insights into why and how changes in the composition and structure of catalytically active sites affect their activity and selectivity for targeted reactions. The aim of this review is to survey the recent advances in the methods used to make quantum chemical calculations and to define transition states as well as to illustrate the application of these methods to a selected series of examples taken from the authors' recent work.

Journal

Annual Review of Chemical and Biomolecular EngineeringAnnual Reviews

Published: Jul 15, 2011

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