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Transition State Modeling for Catalysis
     

Transition State Modeling for Catalysis

by Keiji Morokuma
 

ISBN-10: 0841236100

ISBN-13: 9780841236103

Pub. Date: 04/08/1999

Publisher: American Chemical Society

This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modeling of transition states for catalytic reactions. It includes all types of catalysts: organometals, metals and metalloids, metal oxides and zeolites, and enzymes.

Overview

This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modeling of transition states for catalytic reactions. It includes all types of catalysts: organometals, metals and metalloids, metal oxides and zeolites, and enzymes.

Product Details

ISBN-13:
9780841236103
Publisher:
American Chemical Society
Publication date:
04/08/1999
Series:
ACS Symposium Series , #721
Pages:
548
Product dimensions:
6.10(w) x 9.10(h) x 1.10(d)

Table of Contents

Introduction
1. Quantum Catalysis: The Modeling of Catalytic Transition States, Michael B. Hall et al.
General and Comparative Studies
2. Performance of Density Functionals for Transition States, D.R. Salahub, S. Chrétien, A. Milet, and E.I. Proynov
3. Transition State Modeling of Asymmetric Epoxidation Catalysts, K.N. Houk, Jian Liu, and Thomas Strassner
4. Transition States in Catalysis and Biochemistry, Margareta R.A. Blomberg and Per E.M. Siegbahn
5. Enzymes, Abzymes, Chemzymes—Theozymes?, Claudia Müller, Li-Hsing Wang, and Hendrik Zipse
6. Solvent as Catalyst: Computational Studies of Organic Reactions in Solution, Dongchul Lim et al.
Organometallic Catalysts
7. Molecular Reaction Modeling from Ab-Initio Molecular Dynamics, Peter E. Blöchl, Hans Martin Senn, and Antonio Togni
8. Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: *s-Bond Metathesis Pathways, A. Dedieu, F. Hutschka, and A. Milet
9. Reaction Mechanisms of Transition Metal Catalyzed Processes, Christian Boehme et al.
10. Catalysis of the Hydrosilation and Bis-Silylation Reactions, Brett M. Bode, Farhang Raaii, and Mark S. Gordon
11. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center, Shuqiang Niu et al.
12. Transition States of Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Process, Karsten Krogh-Jespersen and Alan S. Goldman
13. Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis, Per-Ola Norrby
14. Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis, T.K. Woo et al.
15. Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization, Yun-Dong Wu and Zhi-Hui Peng
16. Theoretical Studies of the N[2 Cleavage by Three-Coordinate Group 6 Complexes ML[3, Djamaladdin G. Musaev, Qiang Cui, Mats Svensson, and Keiji Morokuma
17. Ethylene Polymerization by Zirconocene Catalysis, P.K. Das et al.
Metals and Metalloids as Catalysts
18. Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces, Matthew Neurock and Venkataraman Pallassana
19. Dissociation of N[2, NO, and CO on Transition Metal Surfaces, M. Mavrikakis et al.
20. A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper, Peter Wolohan, William J. Welsh, Robert Mark Friedman, and Jerry R. Ebner
21. Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum, J.L. Whitten and H. Yang
22. Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[3 on the Stepped Si(111) Surface, Krisztina Kádas and Gábor Náray-Szabó
Catalysis by Metal Oxides and Zeolites
23 Kinetic Theory and Transition State Simulation of Dynamics in Zeolites. Chandra Saravanan, Fabien Jousse, and Scott M. Auerbach
24. Alkylation and Transalkylation Reactions of Aromatics, S.R. Blaszkowski and R.A. van Santen
25. Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5, Yusuke Ueda et al.
26. First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces, J.-F. Paul and M. Fournier
27. Determination of Transition State Structures Using Large Scale Ab-Initio Techniques, E. Sandré, M.C. Payne, I. Stich, and J.D. Gale
28. Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures, Joachim Sauer, Marek Sierka, and Frank Haase
Enzymatic Reactions
29. Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase, Karin Kolmodin, Tomas Hansson, Jonas Danielsson, and Johan Aqvist
30. Transition States in the Reaction Catalyzed by Malate Dehydrogenase, Mark A. Cunningham and Paul A. Bash
31. Modelling of Transition States in Condensed Phase Reactivity Studies, Neil A. Burton et al.
32. Transition States for N-Acetylneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond, Benjamin A. Horenstein
33. Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism, M. Krauss, N. Luo, R. Nirmala, and R. Osman
34. Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface, Gautham Nadig et al.
35. Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations, Adrian J. Mulholland and W. Graham Richards
36. Isotope Effects on the ATCase-Catalyzed Reaction, J. Pawlak, M.H. O'Leary, and P. Paneth
37. Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability, Paul J. Berti and Vern L. Schramm
38. Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions, Arieh Warshel and Jörg Bentzien

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