Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes)

Description

Traditionally, the application of computational chemistry to homogeneous catalysis had been limited because of the size and complexity of the molecules involved. However, recent progress in both computer power and theoretical methods have led to a new scenario where calculations can have a significant impact in both the understanding and the optimization of catalytic cycles. As a result, computational modelling is now an essential tool for the characterization and understanding of the reaction mechanisms at play in homogeneous catalysis.
Computational Modelling of Homogeneous Catalysis is an extensive collection of recent results on a wide array of catalytic processes. The chapters are, in most cases, authored by the researchers who have performed the calculations. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest, including: olefin polymerization; hydrogenation; alkene/alkyne isomerization; hydroformylation; hydroboration; hydrosylation; dihydroxylation; benzannulation; epoxidation; N-N triple bond activation.
This book facilitates understanding by experimental chemists in the field on what has already been accomplished and what can be expected from calculations in the near future. In addition, the book provides computational chemists with a first-hand knowledge on the state of the art in this exciting field.

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1. Ebooks list page : 3552
2. Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts
3. Mechanical Catalysis: Methods of Enzymatic, Homogeneous, and Heterogeneous Catalysis
4. Transition Metal Arene π-Complexes in Organic Synthesis and Catalysis
5. Multiphase Homogeneous Catalysis
6. Multiphase Homogeneous Catalysis
7. Homogeneous Catalysis: Understanding the Art
8. Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis
9. Mechanisms in Homogeneous Catalysis: A Spectroscopic Approach
10. Homogeneous Catalysis: Mechanisms and Industrial Applications
11. Catalysis and Automotive Pollution Control IV, Volume 116 (Studies in Surface Science and Catalysis)
12. Catalysis and Automotive Pollution Control (Studies in Surface Science and Catalysis)
13. Recent Advances in Basic and Applied Aspects of Industrial Catalysis (Studies in Surface Science and Catalysis)
14. Catalysis: An Integrated Approach to Homogenous, Heterogenous and Industrial Catalysis
15. Metal Oxide Catalysis
16. Late Transition Metal Polymerization Catalysis