Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts

Copyright © 2008 Wiley-VCH Verlag GmbH & Co. KGaA

Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts

Editor(s): Keiji Morokuma, Djamaladdin G. Musaev

Published Online: 1 APR 2008

Print ISBN: 9783527318438

Online ISBN: 9783527621965

DOI: 10.1002/9783527621965

About this Book

Product Information

About The Product

Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

Table of contents

    1. You have free access to this content
      Front Matter (pages I–XX)

    2. Chapter 1

      Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx) (pages 1–25)

      Rajeev Prabhakar, Prof. Dr. Keiji Morokuma and Dr. Djamaladdin G. Musaev

    3. Chapter 2

      A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands (pages 27–56)

      Kasper P. Jensen, Patrik Rydberg, Jimmy Heimdal and Ulf Ryde

    4. Chapter 3

      Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave (pages 57–81)

      Per E. M. Siegbahn and Margareta R. A. Blomberg

    5. Chapter 4

      Principles of Dinitrogen Hydrogenation: Computational Insights (pages 83–108)

      Dr. Djamaladdin G. Musaev, Petia Bobadova-Parvanova and Prof. Dr. Keiji Morokuma

    6. Chapter 5

      Mechanism of Palladium-Catalyzed Cross-Coupling Reactions (pages 109–130)

      Ataualpa A. C. Braga, Gregori Ujaque and Feliu Maseras

    7. Chapter 6

      Transition Metal Catalyzed Carbon[BOND]Carbon Bond Formation: The Key of Homogeneous Catalysis (pages 131–148)

      Valentine P. Ananikov, Dr. Djamaladdin G. Musaev and Keiji Morokuma

    8. Chapter 7

      Olefin Polymerization Using Homogeneous Group IV Metallocenes (pages 149–179)

      Robert D. J. Froese

    9. Chapter 8

      Group Transfer Polymerization of Acrylates with Mono Nuclear Early d- and f-block Metallocenes. A DFT Study (pages 181–213)

      Simone Tomasi and Tom Ziegler

    10. Chapter 9

      Insights into the Mechanism of H2O2-based Olefin Epoxidation Catalyzed by the Lacunary [γ-(SiO4) W10O32H4]4−and di-V-substituted-γ-Keggin [γ-1,2-H2SiV2W10O40]4− Polyoxometalates. A Computational Study (pages 215–230)

      Rajeev Prabhakar, Prof. Dr. Keiji Morokuma, Yurii V. Geletii, Craig L. Hill and Dr. Djamaladdin G. Musaev

    11. Chapter 10

      C[BOND]H Bond Activation by Transition Metal Oxides (pages 231–244)

      Joachim Sauer

    12. Chapter 11

      Mechanism of Ru- and Mo-Catalyzed Olefin Metathesis (pages 245–263)

      Andrea Correa, Chiara Costabile, Simona Giudice and Luigi Cavallo

    13. Chapter 12

      Heterolytic σ-Bond Activation by Transition Metal Complexes (pages 265–283)

      Shigeyoshi Sakaki, Noriaki Ochi and Yu-ya Ohnishi

    14. Chapter 13

      Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms (pages 285–316)

      Yun-Dong Wu, Lung Wa Chung and Xin-Hao Zhang

    15. Chapter 14

      Methane Hydroxylation by First Row Transition Metal Oxides (pages 317–335)

      Kazunari Yoshizawa

    16. Chapter 15

      Two State Reactivity Paradigm in Catalysis. The Example of X[BOND]H (X = O, N, C) and C[BOND]C Bonds Activation Mediated by Transition Metal Compounds (pages 337–366)

      Maria del Carmen Michelini, Ivan Rivalta, Nina Russo and Emilia Sicilia

    17. You have free access to this content
      Subject Index (pages 367–378)

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