Transition State Modeling for Catalysis Book

	Preface
1	Quantum Catalysis: The Modeling of Catalytic Transition States	2
2	Performance of Density Functionals for Transition States	20
3	Transition State Modeling of Asymmetric Epoxidation Catalysts	33
4	Transition States in Catalysis and Biochemistry	49
5	Enzymes, Abzymes, Chemzymes - Theozymes?	61
6	Solvent as Catalyst: Computational Studies of Organic Reactions in Solution	74
7	Molecular Reaction Modeling from Ab-Initio Molecular Dynamics	88
8	Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: [sigma]-Bond Metathesis Pathways	100
9	Reaction Mechanisms of Transition Metal Catalyzed Processes	114
10	Catalysis of the Hydrosilation and Bis-Silylation Reactions	128
11	Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center	138
12	Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processes	151
13	Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis	163
14	Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis	173
15	Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization	187
16	Theoretical Studies of the N[subscript 2] Cleavage by Three-Coordinate Group 6 Complexes ML[subscript 3]	198
17	Ethylene Polymerization by Zirconocene Catalysis	208
18	Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces	226
19	Dissociation of N[subscript 2], NO, and CO on Transition Metal Surfaces	245
20	A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper	259
21	Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum	274
22	Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[subscript 3] on the Stepped Si(111) Surface	286
23	Kinetic Theory and Transition State Simulation of Dynamics in Zeolites	296
24	Alkylation and Transalkylation Reactions of Aromatics	307
25	Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5	321
26	First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces	333
27	Determination of Transition State Structures Using Large Scale Ab-Initio Techniques	346
28	Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures	358
29	Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase	370
30	Transition States in the Reaction Catalyzed by Malate Dehydrogenase	384
31	Modelling of Transition States in Condensed Phase Reactivity Studies	401
32	Transition States for N-Acetylneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond	411
33	Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism	424
34	Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface	439
35	Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations	448
36	Isotope Effects on the ATCase-Catalyzed Reaction	462
37	Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability	473
38	Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions	489
	Author Index	502
	Subject Index	504