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Informationen zum Autor Kenny B. Lipkowitz , PhD, is a retired Professor of Chemistry from North Dakota State University. Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters. Klappentext This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts.In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics.Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling. Zusammenfassung This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts.In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics.Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling. Inhaltsverzeichnis 1. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions 1 David Feller and Ernest R. Davidson Introduction 1 Some Terminology 4 Gaussian Compared to Exponential Functions 4 Contracted Gaussians 4 Polarization Functions 7 Complete Sets 8 The Basis Set Superposition Error 9 Choosing a Basis Set 10 Molecular Geometries 11 Energy Differences 15 One-Electron Properties 20 In-Depth Discussion 20 Sources of Gaussian Primitives and Contraction Coefficients 20 Even-Tempered Gaussians 21 Well-Tempered Gaussians 22 MINI-/, MIDI-/ and MAXI-/ etc. 26 Still Others 27 Atomic Natural Orbitals 27 Functions for Augmenting Basis Sets 29 Weak Interactions 34 Conclusion 36 References 37 2. Semiempirical Molecular Orbital Methods 45 James J. P. Stewart Introduction 45 History of Semiempirical Methods 46 Complete Neglect of Differential Overlap 47 Complete Neglect of Differential Overlap Version 2 50 Intermediate Neglect of Differential Overlap 51 Neglect of Diatomic Differential Overlap (NDDO) 52 Modified Neglect of Diatomic Overlap 55 Austin Model 1 57 Parametric Method Number 3 58 Self-Consistent Field Convergers 58 Strong and Weak Points of NDDO Semiempirical Methods 61 MINDO/3 62 MNDO, AMI, and PM3 62 Theoretical Experiments 73 Stationary Points 74 General Procedure for Characterizing a Reaction 74 Reaction Path 75 Time-Dependent Phenomena 76 Future of Semiempirical Methods 77 Summary 78 References 78 3. Properties of Molecules by Direct Calculation 83 Clifford E. Dykstra, Joseph D. Augspurger, Bernard Kirtman, and David J. Malik Introduction 83 Overview of Quantum Mechanical Properties 84 Correspondence between Energy Derivatives and Properties 8...
