Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998

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Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 / Donald G. Truhlar, editor, Keiji Morokuma, editor

資料種別:

図書

出版情報:

Washington, D.C. : American Chemical Society, c1999

形態:

xv, 521 p. ; 24 cm

シリーズ名:

ACS symposium series ; 721 <BA00073096>

著者名:

ISBN:

9780841236103 [0841236100]

書誌ID:

BA42420651

子書誌情報

フルテキスト

所蔵情報

他の版・巻

書誌詳細

注記:

Includes bibliographical references and index

著者名ヨミ:

モロクマ, ケイジ

主題:

Catalysis--Computer simulation--Congresses

言語:

英語

目次情報:

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

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.：

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