دانلود کتاب Theoretical and Computational Models for Organic Chemistry

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Front Matter....Pages i-xviii
Chemistry as an Exact Science....Pages 1-3
Computational Bottlenecks in Molecular Orbital Calculations....Pages 5-33
Variational Transition State Theory Calculations of Concerted Hydrogen Atom Tunneling in Water Clusters and Formaldehyde/Water Clusters....Pages 35-54
Double Many-Body Expansion Potential Energy Surface for O 4 ( 3 A), Dynamics of the O( 3 P) + O 3 ( 1 A 1 ) Reaction, and Second Virial Coefficients of Molecular Oxygen....Pages 55-78
The Self-Consistent Reaction Field Model for Molecular Computations in Solution....Pages 79-92
New Symmetry Theorems and Similarity Rules for Transition Structures....Pages 93-110
A Topological Analysis of Macromolecular Folding Patterns....Pages 111-124
Molecular Mechanics....Pages 125-135
Predicting the Three-Dimensional Structure of Proteins by Homology-Based Model Building....Pages 137-158
Understanding Chemical Reactivity Through the Intersecting-State Model....Pages 159-205
The States of an Electron Pair and Photochemical Reactivity....Pages 207-251
Ab-Initio Modelling of Chemical Reactivity Using MC-SCF and VB Methods....Pages 253-288
The Supra-Supra Mechanism of Forbidden and Allowed Cycloaddition Reactions: An Analysis Using a VB Model....Pages 289-313
Excited State Proton Transfer Reactions....Pages 315-334
An Exploratory Study to Correlate Experimental and Theoretical Acidities of Organic Molecules....Pages 335-353
Molecules with “Volcanic” Ground Hypersurfaces. Structure, Stability and Energetics.....Pages 355-373
Molecular Hydrogen as a Ligand in Transition Metal Complexes....Pages 375-396
Molecular Orbital Studies of Reductive Elimination Reactions....Pages 397-410
Laboratory Projects in Computational Organic Chemistry....Pages 411-428
Back Matter....Pages 429-434