ISBN: 9783527318438 - Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts

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

A Knowledge Base for Designing Efficient Catalysts

Morokuma, Keiji.
Morokuma, Keiji Musaev, Djamaladdin G.

ISBN: 9783527318438
Format: Hardback
Publisher: Wiley-VCH Verlag GmbH

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.

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"...this book represents a substantial contribution and will be an important source of information for all researchers with an interest in catalysis." (Journal of the American Chemical Association, August 6, 2008)

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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.

1	Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx) by Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G. Musaev	1
2	A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial ligands by Kasper P. Jensen and Patrik Rydberg and Jimmy Heimdal and Ulf Ryde	27
3	Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave by Per E. M. Siegbahn and Margareta R. A. Blomberg	57
4	Principles of Dinitrogen Hydrogenation: Computational Insights by Djamaladdin G. Musaev and Petia Bobadova-Pasvanova and Keiji Morokuma	83
5	Mechanism of Palladium-catalyzed Cross-coupling Reactions by Ataualpa A. C. Braga and Gregori Ujaque and Feliu Maseras	109
6	Transition Metal Catalyzed Carbon-Carbon Bond Formation: The Key of Homogeneous Catalysis by Valentine P. Ananikov and Djamaladdin G. Musaev and Keiji Morokuma	131
7	Olefin Polymerization Using Homogeneous Group IV Metallocenes by Robert D. J. Froese	149
8	Group Transfer Polymerization of Acrylates with Mono Nuclear Early d- and f-block Metallocenes. A DFT Study by Simone Tomasi and Tom Ziegler	181
9	Insights into the Mechanism of H[subscript 2]0[subscript 2]-based Olefin Epoxidation Catalyzed by the Lacunary [y-(SiO[subscript 4]] W[subscript 10]O[subscript 32]H[subscript 4]][superscript 4-] and di-V-substltuted-y-Keggin [y-1,2-H[subscript 2]SiV[subscript 2]W[subscript 10]O[subscript 40]][superscript 4-] Polyoxometalates. A Computational Study by Rajeev Prabhakar and Keiji Morokuma and Yurii V. Geletii and Craig L. Hill and Djamaladdin G. Musaev	215
10	C-H Bond Activation by Transition Metal Oxides by Joachim Sauer	231
11	Mechanism of Ru- and Mo-catalyzed Olefin Metathesis by Andrea Correa and Chiara Costabile and Simona Giudice and Luigi Cavallo	245
12	Heterolytic [sigma]-Bond Activation by Transition Metal Complexes by Shigeyoshi Sakaki and Noriaki Ochi and Yu-ya Ohnishi	265
13	Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms by Yun-Dong Wu and Lung Wa Chung and Xin-Hao Zhang	285
14	Methane Hydroxylation by First Row Transition Metal Oxides by Kazunari Yoshizawa	317
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