| Preface |
| Introduction |
| Quantum Catalysis: The Modeling of Catalytic Transition States / Michael B. Hall ; Peter Margl ; Gabor Naray-Szabo ; Vern L. Schramm ; Donald G. Truhlar ; Rutger A. van Santen ; Arieh Warshel ; Jerry L. Whitten1.： |
| General and Comparative Studies |
| Performance of Density Functionals for Transition States / D. R. Salahub ; S. Chretien ; A. Milet ; E. I. Proynov2.： |
| Transition State Modeling of Asymmetric Epoxidation Catalysts / K. N. Houk ; Jian Liu ; Thomas Strassner3.： |
| Transition States in Catalysis and Biochemistry / Margareta R. A. Blomberg ; Per E. M. Siegbahn4.： |
| Enzymes, Abzymes, Chemzymes--Theozymes? / Claudia Muller ; Li-Hsing Wang ; Hendrik Zipse5.： |
| Solvent as Catalyst: Computational Studies of Organic Reactions in Solution / Dongchul Lim ; Corky Jenson ; Matthew P. Repasky ; William L. Jorgensen6.： |
| Organometallic Catalysts |
| Molecular Reaction Modeling from Ab-Initio Molecular Dynamics / Peter E. Blochl ; Hans Martin Senn ; Antonio Togni7.： |
| Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: [sigma]-Bond Metathesis Pathways / A. Dedieu ; F. Hutschka8.： |
| Reaction Mechanisms of Transition Metal Catalyzed Processes / Christian Boehme ; Stefan Dapprich ; Dirk Deubel ; Ulrich Pidun ; Martin Stahl ; Ralf Stegmann ; Gernot Frenking9.： |
| Catalysis of the Hydrosilation and Bis-Silylation Reactions / Brett M. Bode ; Farhang Raaii ; Mark S. Gordon10.： |
| Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center / Shuqiang Niu ; Douglas L. Strout ; Snezana Zaric ; Craig A. Bayse11.： |
| Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processes / Karsten Krogh-Jespersen ; Alan S. Goldman12.： |
| Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis / Per-Ola Norrby13.： |
| Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis / T. K. Woo ; P. M. Margl ; L. Deng ; L. Cavallo ; T. Ziegler14.： |
| Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization / Yun-Dong Wu ; Zhi-Hui Peng15.： |
| Theoretical Studies of the N[subscript 2] Cleavage by Three-Coordinate Group 6 Complexes ML[subscript 3] / Djamaladdin G. Musaev ; Qiang Cui ; Mats Svensson ; Keiji Morokuma16.： |
| Ethylene Polymerization by Zirconocene Catalysis / P. K. Das ; D. W. Dockter ; D. R. Fahey ; D. E. Lauffer ; G. D. Hawkins ; J. Li ; T. Zhu ; C. J. Cramer ; S. Dapprich ; R. D. J. Froese ; M. C. Holthausen ; Z. Liu ; K. Mogi ; S. Vyboishchikov ; D. G. Musaev ; K. Morokuma17.： |
| Metals and Metalloids as Catalysts |
| Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces / Matthew Neurock ; Venkataraman Pallassana18.： |
| Dissociation of N[subscript 2], NO, and CO on Transition Metal Surfaces / M. Mavrikakis ; L. B. Hansen ; J. J. Mortensen ; B. Hammer ; J. K. Norskov19.： |
| A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper / Peter Wolohan ; William J. Welsh ; Robert Mark Friedman ; Jerry R. Ebner20.： |
| Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum / J. L. Whitten ; H. Yang21.： |
| Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[subscript 3] on the Stepped Si(111) Surface / Krisztina Kadas22.： |
| Catalysis by Metal Oxides and Zeolites |
| Kinetic Theory and Transition State Simulation of Dynamics in Zeolites / Chandra Saravanan ; Fabien Jousse ; Scott M. Auerbach23.： |
| Alkylation and Transalkylation Reactions of Aromatics / S. R. Blaszkowski ; R. A. van Santen24.： |
| Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5 / Yusuke Ueda ; Hirotaka Tsuruya ; Tomonori Kanougi ; Yasunori Oumi ; Momoji Kubo ; Abhijit Chatterjee ; Kazuo Teraishi ; Ewa Broclawik ; Akira Miyamoto25.： |
| First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces / J.-F. Paul ; M. Fournier26.： |
| Determination of Transition State Structures Using Large Scale Ab-Initio Techniques / E. Sandre ; M. C. Payne ; I. Stich ; J. D. Gale27.： |
| Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures / Joachim Sauer ; Marek Sierka ; Frank Haase28.： |
| Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase / Karin Kolmodin ; Tomas Hansson ; Jonas Danielsson ; Johan Aqvist29.： |
| Transition States in the Reaction Catalyzed by Malate Dehydrogenase / Mark A. Cunningham ; Paul A. Bash30.： |
| Modelling of Transition States in Condensed Phase Reactivity Studies / Neil A. Burton ; Martin J. Harrison ; Ian H. Hillier ; Nicholas R. Jones ; Duangkamol Tantanak ; Mark A. Vincent31.： |
| Transition States for N-AcetyIneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond / Benjamin A. Horenstein32.： |
| Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism / M. Krauss ; N. Luo ; R. Nirmala ; R. Osman33.： |
| Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface / Gautham Nadig ; Laura C. Van Zant ; Steve L. Dixon ; Kenneth M. Merz, Jr34.： |
| Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations / Adrian J. Mulholland ; W. Graham Richards35.： |
| Isotope Effects on the ATCase-Catalyzed Reaction / J. Pawlak ; M. H. O'Leary ; P. Paneth36.： |
| Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability / Paul J. Berti37.： |
| Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions / Jorg Bentzien38.： |
| Indexes |
| Author Index |
| Subject Index |
| Preface |
| Introduction |
| Quantum Catalysis: The Modeling of Catalytic Transition States / Michael B. Hall ; Peter Margl ; Gabor Naray-Szabo ; Vern L. Schramm ; Donald G. Truhlar ; Rutger A. van Santen ; Arieh Warshel ; Jerry L. Whitten1.： |
図書
