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Book Categories |
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 |
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Add Transition State Modeling for Catalysis, 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 catal, Transition State Modeling for Catalysis to the inventory that you are selling on WonderClubX
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Add Transition State Modeling for Catalysis, 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 catal, Transition State Modeling for Catalysis to your collection on WonderClub |