Computational modeling for homogeneous and enzymatic catalysis : a knowledge-base for designing efficient catalysts

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.Content: 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 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 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 Chapter 4 Principles of Dinitrogen Hydrogenation: Computational Insights (pages 83–108): Dr. Djamaladdin G. Musaev, Petia Bobadova?Parvanova and Prof. Dr. Keiji Morokuma Chapter 5 Mechanism of Palladium?Catalyzed Cross?Coupling Reactions (pages 109–130): Ataualpa A. C. Braga, Gregori Ujaque and Feliu Maseras Chapter 6 Transition Metal Catalyzed Carbon?Carbon Bond Formation: The Key of Homogeneous Catalysis (pages 131–148): Valentine P. Ananikov, Dr. Djamaladdin G. Musaev and Keiji Morokuma Chapter 7 Olefin Polymerization Using Homogeneous Group IV Metallocenes (pages 149–179): Robert D. J. Froese 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 Chapter 9 Insights into the Mechanism of H2O2?based Olefin Epoxidation Catalyzed by the Lacunary [??(SiO4) W10O32H4]4?and di?V?substituted???Keggin [??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 Chapter 10 C?H Bond Activation by Transition Metal Oxides (pages 231–244): Joachim Sauer Chapter 11 Mechanism of Ru? and Mo?Catalyzed Olefin Metathesis (pages 245–263): Andrea Correa, Chiara Costabile, Simona Giudice and Luigi Cavallo Chapter 12 Heterolytic ??Bond Activation by Transition Metal Complexes (pages 265–283): Shigeyoshi Sakaki, Noriaki Ochi and Yu?ya Ohnishi 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 Chapter 14 Methane Hydroxylation by First Row Transition Metal Oxides (pages 317–335): Kazunari Yoshizawa Chapter 15 Two State Reactivity Paradigm in Catalysis. The Example of X?H (X = O, N, C) and C?C Bonds Activation Mediated by Transition Metal Compounds (pages 337–366): Maria del Carmen Michelini, Ivan Rivalta, Nina Russo and Emilia Sicilia

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.